diff --git a/tools/ipapy2/.shed.yml b/tools/ipapy2/.shed.yml
new file mode 100644
index 00000000..0e28f8bf
--- /dev/null
+++ b/tools/ipapy2/.shed.yml
@@ -0,0 +1,15 @@
+name: ipaPy2
+owner:
+remote_repository_url: "https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2"
+homepage_url: "https://github.com/francescodc87/ipaPy2"
+categories:
+ - Metabolomics
+description: "Mass spectrometry data annotation tool."
+long_description: "New Python implementation of the Integrated Probabilistic Annotation (IPA) - A Bayesian annotation method for LC/MS data integrating biochemical relations, isotope patterns and adduct formation."
+auto_tool_repositories:
+ name_template: "{{ tool_id }}"
+ description_template: "{{ tool_name }} tool from the ipaPy2 package"
+suite:
+ name: suite_ipapy2
+ description: tools from the ipaPy2 suite are used for annotation of mass spectrometry data
+ type: repository_suite_definition
\ No newline at end of file
diff --git a/tools/ipapy2/ipapy2_MS1_annotation.xml b/tools/ipapy2/ipapy2_MS1_annotation.xml
new file mode 100644
index 00000000..4bea3285
--- /dev/null
+++ b/tools/ipapy2/ipapy2_MS1_annotation.xml
@@ -0,0 +1,86 @@
+
+
+ macros.xml
+
+
+
+ ipapy2
+
+
+
+
+
+
+@init_import@
+import os
+
+df = pd.read_csv('${MS1_table}', keep_default_na=False)
+df = df.replace('', None)
+allAdds = pd.read_csv('${all_adducts}', keep_default_na=False)
+allAdds = allAdds.replace('', None)
+ppmunk = os.getenv('ppmunk', $ppm)
+ppmthr = os.getenv('ppmthr', 2*$ppm)
+annotations = ipa.MS1annotation(df, allAdds, ppm=$ppm, ratiosd=$ratiosd, ppmunk=ppmunk, ratiounk=$ratiounk, ppmthr=ppmthr, pRTNone=$pRTNone, pRTout=$pRTout, ncores=int(os.environ.get('GALAXY_SLOTS')))
+@annotation_flatten@
+annotations_flat.to_csv('${output}', index=False)
+
+
+
+
+
+
+
+
+
+
+ ppm associated to the 'unknown' annotation. If not provided equal to ppm.
+
+
+
+ isotope ratio associated to the 'unknown' annotation.
+
+
+
+
+
+ acceptable ratio between predicted intensity and observed intensity of isotopes
+
+
+
+ maximum ppm possible for the annotations. if not provided equal to 2*ppm.
+
+
+
+ multiplicative factor for the RT if no RTrange present in the database.
+
+
+
+ multiplicative factor for the RT if measured RT is outside the RTrange present in the database.
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
\ No newline at end of file
diff --git a/tools/ipapy2/ipapy2_MS2_annotation.xml b/tools/ipapy2/ipapy2_MS2_annotation.xml
new file mode 100644
index 00000000..e04eef23
--- /dev/null
+++ b/tools/ipapy2/ipapy2_MS2_annotation.xml
@@ -0,0 +1,108 @@
+
+
+ macros.xml
+
+
+
+ ipapy2
+
+
+
+
+
+
+@init_import@
+import os
+
+df = pd.read_csv('${MS1_table}', keep_default_na=False)
+df = df.replace('', None)
+dfMS2 = pd.read_csv('${MS2_table}', keep_default_na=False)
+dfMS2 = dfMS2.replace('', None)
+allAdds = pd.read_csv('${all_adducts}', keep_default_na=False)
+allAdds = allAdds.replace('', None)
+DBMS2 = pd.read_csv('${DBMS2_table}', keep_default_na=False)
+DBMS2 = DBMS2.replace('', None)
+ppmunk = os.getenv('ppmunk', $ppm)
+ppmthr = os.getenv('ppmthr', 2*$ppm)
+annotations = ipa.MSMSannotation(df, dfMS2, allAdds, DBMS2, ppm=$ppm, ratiosd=$ratiosd, ppmunk=ppmunk, ratiounk=$ratiounk, ppmthr=ppmthr, pRTNone=$pRTNone, pRTout=$pRTout, mzdCS=$mzdCS, ppmCS=$ppmCS, CSunk=$CSunk, evfilt=$evfilt, ncores=int(os.environ.get('GALAXY_SLOTS')))
+@annotation_flatten@
+annotations_flat.to_csv('${output}', index=False)
+
+
+
+
+
+
+
+
+
+
+
+
+ ppm associated to the 'unknown' annotation. If not provided equal to ppm.
+
+
+
+ isotope ratio associated to the 'unknown' annotation. Default 0.5.
+
+
+
+ cosine similarity score associated with the 'unknown' annotation. Default 0.7.
+
+
+
+
+
+ acceptable ratio between predicted intensity and observed intensity of isotopes
+
+
+ maximum ppm possible for the annotations. if not provided equal to 2*ppm.
+
+
+ multiplicative factor for the RT if no RTrange present in the database.
+
+
+ multiplicative factor for the RT if measured RT is outside the RTrange present in the database.
+
+
+ maximum mz difference allowed when computing cosine similarity scores.
+ If one wants to use this parameter instead of ppmCS, this must be set to 0. Default 0.
+
+
+ maximum ppm allowed when computing cosine similarity scores.
+ If one wants to use this parameter instead of mzdCS, this must be set to 0. Default 10.
+
+
+ If true, only spectrum acquired with the same collision energy are considered. Default value False.
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
\ No newline at end of file
diff --git a/tools/ipapy2/ipapy2_all_adducts.xml b/tools/ipapy2/ipapy2_all_adducts.xml
new file mode 100644
index 00000000..d9dbe1fe
--- /dev/null
+++ b/tools/ipapy2/ipapy2_all_adducts.xml
@@ -0,0 +1,51 @@
+
+
+ macros.xml
+
+
+
+ ipapy2
+
+
+
+
+
+
+@init_import@
+import os
+
+adducts_table = pd.read_csv('${adducts_table}')
+DB_table = pd.read_csv('${DB_table}')
+all_adducts = ipa.compute_all_adducts(adducts_table, DB_table, ionisation=int(${ionisation}), ncores=int(os.environ.get('GALAXY_SLOTS')))
+all_adducts.to_csv('${output}', index=False)
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
\ No newline at end of file
diff --git a/tools/ipapy2/ipapy2_clustering.xml b/tools/ipapy2/ipapy2_clustering.xml
new file mode 100644
index 00000000..13ac73c0
--- /dev/null
+++ b/tools/ipapy2/ipapy2_clustering.xml
@@ -0,0 +1,81 @@
+
+
+ macros.xml
+
+
+
+ ipapy2
+
+
+
+
+
+
+@init_import@
+
+intensity_table = pd.read_csv('${intensity_table}')
+result = ipa.clusterFeatures(intensity_table, Cthr=$clustering.Cthr, RTwin=$clustering.RTwin, Intmode='${clustering.Intmode}')
+result.to_csv('${output}', index=False)
+
+
+
+
+
+
+
+
+ Minimum correlation allowed in each cluster. Default value 0.8.
+
+
+
+ Maximum difference in RT time between features in the same cluster. Default value 1.
+
+
+
+ intensity mode. Default 'max' or 'ave'.
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
\ No newline at end of file
diff --git a/tools/ipapy2/ipapy2_compute_bio.py b/tools/ipapy2/ipapy2_compute_bio.py
new file mode 100644
index 00000000..42523827
--- /dev/null
+++ b/tools/ipapy2/ipapy2_compute_bio.py
@@ -0,0 +1,41 @@
+import argparse
+import sys
+import os
+import pandas as pd
+from ipaPy2 import ipa
+
+
+def main(argv):
+ parser = argparse.ArgumentParser(description="cluster features before IPA pipeline.")
+ parser.add_argument("--DB_MS1", type=str, required=True, help="a dataframe containing the measured intensities across several samples.")
+ parser.add_argument("--annotations", type=str, help="Default value 0.8. Minimum correlation allowed in each cluster.")
+ parser.add_argument("--biochemical_mode", type=str, required=True, help="Default value 1. Maximum difference in RT time between features in the same cluster.")
+ parser.add_argument("--connection_list", type=str, help="intensity mode. Default 'max' or 'ave'.")
+ parser.add_argument("--bio_out", type=str, required=True, help="a dataframe of clustered features.")
+ args = parser.parse_args()
+
+ DB_MS1 = pd.read_csv(args.DB_MS1)
+ DB_MS1 = DB_MS1.replace('', None)
+
+ if args.annotations:
+ annotations_df = pd.read_csv(args.annotations, keep_default_na=False)
+ annotations_df = annotations_df.replace('', None)
+ annotations = {}
+ keys = set(annotations_df["peak_id"])
+ for i in keys:
+ annotations[i] = annotations_df[annotations_df["peak_id"] == i].drop('peak_id', axis=1)
+ else:
+ annotations = None
+
+ if args.biochemical_mode == "connections":
+ if args.connection_list:
+ connections = args.connection_list
+ else:
+ connections = ['C3H5NO', 'C6H12N4O', 'C4H6N2O2', 'C4H5NO3', 'C3H5NOS', 'C6H10N2O3S2', 'C5H7NO3', 'C5H8N2O2', 'C2H3NO', 'C6H7N3O', 'C6H11NO', 'C6H11NO', 'C6H12N2O', 'C5H9NOS', 'C9H9NO', 'C5H7NO', 'C3H5NO2', 'C4H7NO2', 'C11H10N2O', 'C9H9NO2', 'C5H9NO', 'C4H4O2', 'C3H5O', 'C10H12N5O6P', 'C10H15N2O3S', 'C10H14N2O2S', 'CH2ON', 'C21H34N7O16P3S', 'C21H33N7O15P3S', 'C10H15N3O5S', 'C5H7', 'C3H2O3', 'C16H30O', 'C8H8NO5P', 'CH3N2O', 'C5H4N5', 'C10H11N5O3', 'C10H13N5O9P2', 'C10H12N5O6P', 'C9H13N3O10P2', 'C9H12N3O7P', 'C4H4N3O', 'C10H13N5O10P2', 'C10H12N5O7P', 'C5H4N5O', 'C10H11N5O4', 'C10H14N2O10P2', 'C10H12N2O4', 'C5H5N2O2', 'C10H13N2O7P', 'C9H12N2O11P2', 'C9H11N2O8P', 'C4H3N2O2', 'C9H10N2O5', 'C2H3O2', 'C2H2O', 'C2H2', 'CO2', 'CHO2', 'H2O', 'H3O6P2', 'C2H4', 'CO', 'C2O2', 'H2', 'O', 'P', 'C2H2O', 'CH2', 'HPO3', 'NH2', 'PP', 'NH', 'SO3', 'N', 'C6H10O5', 'C6H10O6', 'C5H8O4', 'C12H20O11', 'C6H11O8P', 'C6H8O6', 'C6H10O5', 'C18H30O15']
+
+ Bio = ipa.Compute_Bio(DB_MS1, annotations=annotations, mode=args.biochemical_mode, connections=connections, ncores=int(os.environ.get('GALAXY_SLOTS')))
+ Bio.to_csv(args.bio_out, index=False)
+
+
+if __name__ == '__main__':
+ main(argv=sys.argv[1:])
\ No newline at end of file
diff --git a/tools/ipapy2/ipapy2_compute_bio.xml b/tools/ipapy2/ipapy2_compute_bio.xml
new file mode 100644
index 00000000..fb91046a
--- /dev/null
+++ b/tools/ipapy2/ipapy2_compute_bio.xml
@@ -0,0 +1,59 @@
+
+
+ macros.xml
+
+
+
+ ipapy2
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
\ No newline at end of file
diff --git a/tools/ipapy2/ipapy2_gibbs_sampler.py b/tools/ipapy2/ipapy2_gibbs_sampler.py
new file mode 100644
index 00000000..db5c3981
--- /dev/null
+++ b/tools/ipapy2/ipapy2_gibbs_sampler.py
@@ -0,0 +1,66 @@
+import argparse
+import sys
+import os
+import pandas as pd
+from ipaPy2 import ipa
+
+
+def main(argv):
+ parser = argparse.ArgumentParser(description="cluster features before IPA pipeline.")
+ parser.add_argument("--MS1_table", type=str, required=True, help="a dataframe containing the measured intensities across several samples.")
+ parser.add_argument("--annotations", type=str, required=True, help="Default value 0.8. Minimum correlation allowed in each cluster.")
+ parser.add_argument("--integrating_mode", type=str, required=True, help="Default value 0.8. Minimum correlation allowed in each cluster.")
+ parser.add_argument("--Bio", type=str, required=True, help="intensity mode. Default 'max' or 'ave'.")
+ parser.add_argument("--noits", type=int, required=True, help="Default value 1. Maximum difference in RT time between features in the same cluster.")
+ parser.add_argument("--burn", type=int, help="intensity mode. Default 'max' or 'ave'.")
+ parser.add_argument("--delta_bio", type=float, help="intensity mode. Default 'max' or 'ave'.")
+ parser.add_argument("--delta_add", type=float, help="intensity mode. Default 'max' or 'ave'.")
+ parser.add_argument("--all_out", type=str, help="intensity mode. Default 'max' or 'ave'.")
+ parser.add_argument("--zs", type=str, help="intensity mode. Default 'max' or 'ave'.")
+ parser.add_argument("--gibbs_out", type=str, help="intensity mode. Default 'max' or 'ave'.")
+ parser.add_argument("--annotations_out", type=str, required=True, help="a dataframe of clustered features.")
+ parser.add_argument("--zs_out", type=str, help="a dataframe of clustered features.")
+ args = parser.parse_args()
+
+ df = pd.read_csv(args.MS1_table, keep_default_na=False)
+ df = df.replace('', None)
+
+ annotations_df = pd.read_csv(args.annotations, keep_default_na=False)
+ annotations_df = annotations_df.replace('', None)
+ annotations = {}
+ keys = set(annotations_df["peak_id"])
+ for i in keys:
+ annotations[i] = annotations_df[annotations_df["peak_id"] == i].drop('peak_id', axis=1)
+
+ if args.zs:
+ zs = []
+ with open(args.zs, 'r') as f:
+ for line in f:
+ zs.append(int(line.strip()))
+ else:
+ zs = None
+
+ if args.integrating_mode == "adducts":
+ zs = ipa.Gibbs_sampler_add(df, annotations, noits=args.noits, burn=args.burn, delta_add=args.delta_add, all_out=args.all_out, zs=zs)
+ else:
+ Bio = pd.read_csv(args.Bio, keep_default_na=False)
+ if args.integrating_mode == "biochemical":
+ zs = ipa.Gibbs_sampler_bio(df, annotations, Bio=Bio, noits=args.noits, burn=burn, delta_bio=args.delta_bio, all_out=args.all_out, zs=zs)
+ else:
+ zs = ipa.Gibbs_sampler_bio_add(df, annotations, Bio=Bio, noits=args.noits, burn=burn, delta_bio=args.delta_bio, delta_add=args.delta_add, all_out=args.all_out, zs=zs)
+
+ annotations_flat = pd.DataFrame()
+ for peak_id in annotations:
+ annotation = annotations[peak_id]
+ annotation["peak_id"] = peak_id
+ annotations_flat = pd.concat([annotations_flat, annotation])
+
+ annotations_flat.to_csv(args.annotations_out, index=False)
+ if args.gibbs_out:
+ with open(args.zs_out, 'w') as f:
+ for s in zs:
+ f.write(str(s) +"\n")
+
+
+if __name__ == '__main__':
+ main(argv=sys.argv[1:])
\ No newline at end of file
diff --git a/tools/ipapy2/ipapy2_gibbs_sampler.xml b/tools/ipapy2/ipapy2_gibbs_sampler.xml
new file mode 100644
index 00000000..3b1cb460
--- /dev/null
+++ b/tools/ipapy2/ipapy2_gibbs_sampler.xml
@@ -0,0 +1,92 @@
+
+
+ macros.xml
+
+
+
+ ipapy2
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ options['gibbs_out']
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
\ No newline at end of file
diff --git a/tools/ipapy2/ipapy2_isotope_patterns.xml b/tools/ipapy2/ipapy2_isotope_patterns.xml
new file mode 100644
index 00000000..f70f0ffd
--- /dev/null
+++ b/tools/ipapy2/ipapy2_isotope_patterns.xml
@@ -0,0 +1,61 @@
+
+
+ macros.xml
+
+
+
+ ipapy2
+
+
+
+
+
+
+@init_import@
+
+ipa_dataframe = pd.read_csv('${isotope_input}')
+ipa.map_isotope_patterns(ipa_dataframe, isoDiff=$isotope.isoDiff, ppm=$isotope.ppm, ionisation=int(${ionisation}), MinIsoRatio=$isotope.isotope_ratio)
+ipa_dataframe.to_csv('${isotope_output}', index=False)
+
+
+
+
+
+
+
+
+
+ Difference between isotopes of charge 1.
+
+
+
+ Maximum ppm value allowed between 2 isotopes. Default value 100.
+
+
+
+ mininum intensity ratio expressed (Default value 0.5%).
+ Only isotopes with intensity higher than MinIsoRatio% of the main isotope are considered
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
\ No newline at end of file
diff --git a/tools/ipapy2/macros.xml b/tools/ipapy2/macros.xml
new file mode 100644
index 00000000..16757906
--- /dev/null
+++ b/tools/ipapy2/macros.xml
@@ -0,0 +1,39 @@
+
+ 1.3.0
+
+
+
+ 10.1021/acs.analchem.9b02354
+ 10.1093/bioinformatics/btad455
+
+
+
+
+
+
+
+
+
+
+
+
+ list of possible connections between compounds defined as formulas. Only necessary if mode='connections'.
+
+
+
+
+
+
+
+import pandas as pd
+from ipaPy2 import ipa
+
+
+
+annotations_flat = pd.DataFrame()
+for peak_id in annotations:
+ annotation = annotations[peak_id]
+ annotation["peak_id"] = peak_id
+ annotations_flat = pd.concat([annotations_flat, annotation])
+
+
\ No newline at end of file
diff --git a/tools/ipapy2/test-data/DB_MS1.csv b/tools/ipapy2/test-data/DB_MS1.csv
new file mode 100644
index 00000000..fcc6d126
--- /dev/null
+++ b/tools/ipapy2/test-data/DB_MS1.csv
@@ -0,0 +1,54 @@
+id,name,formula,inchi,smiles,RT,adductsPos,adductsNeg,description,pk,MS2,reactions
+C00079,L-Phenylalanine,C9H11NO2,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",,120;160,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,UA005501_1,R00686 R00688 R00689 R00690 R00691 R00692 R00693 R00694;R00695 R00697 R00698 R00699 R01375 R01376 R01795 R03660;R06744 R07211 R08463 R08652 R08690 R09535 R09578 R09579;R10286 R10287 R10495 R10499 R10729 R11068 R11918
+C00082,L-Tyrosine,C9H11NO3,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",,50;90,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,UA005601_1,R00031 R00728 R00729 R00730 R00731 R00732 R00733 R00734;R00735 R00736 R00737 R00739 R01795 R01815 R02078 R02918;R03539 R04730 R05671 R06626 R06751 R07211 R07212 R08825;R09254 R09521 R09830 R10059 R10246 R10671 R10964 R10968;R11366 R11917 R12150 R12161
+C00114,Choline,C5H14NO,"InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R01021 R01022 R01023 R01025 R01026 R01027 R01028 R01029;R01030 R01310 R02381 R02542 R03075 R05739 R05794 R06871;R07377 R07386 R07409 R08212 R08557 R08558 R10285
+C00123,L-Leucine,C6H13NO2,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",,70;110,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R01088 R01089 R01090 R01091 R02552 R03657 R08411 R08664;R10944
+C00148,L-Proline,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",,35;55,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_specxxxxx_7,R00135 R00671 R01246 R01248 R01249 R01251 R01252 R01253;R01255 R03661 R06746 R09572 R09650 R10507 R10661 R11594;R12056
+C00183,L-Valine,C5H11NO2,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",,40;70,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_specxxxxxx_11,R01212 R01214 R01215 R01434 R01437 R02200 R03665 R04870;R08663 R10031 R10941 R10942
+C00407,L-Isoleucine,C6H13NO2,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_spec3xxxxx_2,R02196 R02197 R02199 R02200 R03656 R06726 R09344 R09403;R10027 R10723 R10943 R11078 R11723
+C00431,5-Aminopentanoate,C5H11NO2,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_spec128577_1,R02273 R02274 R02276 R02825
+C00719,Betaine,C5H11NO2,"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_spec107xxx_1,R02565 R02566 R02821 R07228 R07244 R08211 R08212 R10061;R10062
+C00763,D-Proline,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R01255 R02825 R02894 R02895 R09496
+C01570,D-Leucine,C6H13NO2,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,
+C01799,D-Norvaline,C5H11NO2,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,
+C01826,L-Norvaline,C5H11NO2,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_specxxxxxx_35,R03732
+C01877,4-Oxoproline,C5H7NO3,"InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/t4-/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R03290 R03292
+C01879,5-Oxoproline,C5H7NO3,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",,50;90,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_spec38257_1,R00251 R02743 R03749 R08910 R11861 R11862
+C01933,L-Norleucine,C6H13NO2,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_spec59716_1,R03053
+C01957,Secologanate,C16H22O10,"InChI=1S/C16H22O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,4,6-8,10-13,15-16,18-21H,1,3,5H2,(H,22,23)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R05833 R05834
+C02237,5-Oxo-D-proline,C5H7NO3,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_spec36931_1,R01583
+C02265,D-Phenylalanine,C9H11NO2,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R00686 R01374 R01582 R03903
+C02378,6-Aminohexanoate,C6H13NO2,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R00059 R05356 R05507 R10975
+C02486,(3R)-beta-Leucine,C6H13NO2,"InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R01091
+C03263,Coproporphyrinogen III,C36H44N4O8,"InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R03197 R03220 R04178 R06895
+C03290,L-threo-3-Phenylserine,C9H11NO3,"InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R01766
+C03571,2-Amino-2-methylbutanoate,C5H11NO2,,,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,
+C04281,L-1-Pyrroline-3-hydroxy-5-carboxylate,C5H7NO3,"InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R03291 R03293 R03295 R04443 R04444 R04445
+C04282,1-Pyrroline-4-hydroxy-2-carboxylate,C5H7NO3,"InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R02280 R04221 R04446 R04447 R11428
+C04368,3-Amino-3-(4-hydroxyphenyl)propanoate,C9H11NO3,"InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R00739
+C04498,p-Coumaroylagmatine,C14H20N4O2,"InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R01617
+C05131,(1-Ribosylimidazole)-4-acetate,C10H14N2O6,"InChI=1S/C10H14N2O6/c13-3-6-8(16)9(17)10(18-6)12-2-5(11-4-12)1-7(14)15/h2,4,6,8-10,13,16-17H,1,3H2,(H,14,15)/t6-,8-,9-,10-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R04479
+C05768,Coproporphyrinogen I,C36H44N4O8,"InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R04972 R04973
+C06417,D-Valine,C5H11NO2,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,
+C06418,D-Isoleucine,C6H13NO2,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,
+C06420,D-Tyrosine,C9H11NO3,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,
+C07457,Amyl nitrite,C5H11NO2,"InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,
+C08263,beta-Alaninebetaine,C6H13NO2,"InChI=1S/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,
+C08307,Hordatine A,C28H38N8O4,"InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/b12-6+/t24-,25+/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,
+C09800,Swertiamarin,C16H22O10,"InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,VF-NPL-QEHF0132xx_2,
+C11673,Geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,VF-NPL-QEHF00xxxx_74,R05899 R05900
+C15987,4-Methylaminobutyrate,C5H11NO2,"InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R07515 R10101 R10102
+C16589,2-Oxosuberate,C8H12O5,"InChI=1S/C8H12O5/c9-6(8(12)13)4-2-1-3-5-7(10)11/h1-5H2,(H,10,11)(H,12,13)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R08215 R08328
+C16647,"N,N-Diethylglycine",C6H13NO2,"InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R08300
+C16744,Spongothymidine,C10H14N2O6,"InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,
+C16963,Gardoside,C16H22O10,"InChI=1S/C16H22O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4,6,8-13,15-21H,1-3H2,(H,22,23)/t6-,8+,9-,10-,11-,12+,13-,15+,16+/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,
+C18170,3-Acetamidopropanal,C5H9NO2,"InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)",,500;560,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R03899 R09074
+C19579,gamma-Hydroxy-3-pyridinebutanoate,C9H11NO3,"InChI=1S/C9H11NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2,(H,12,13)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R09439 R09440
+C19712,N-Hydroxy-L-phenylalanine,C9H11NO3,,,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R09579 R09580
+C20807,3-Hydroxy-L-phenylalanine,C9H11NO3,,,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R10729
+C21092,D-allo-Isoleucine,C6H13NO2,,,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R11078
+C21096,L-allo-Isoleucine,C6H13NO2,,,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R11084
+C21308,(S)-beta-Tyrosine,C9H11NO3,,,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R11366 R11367
+C21776,"2-({[(4-Methoxyphenyl)methyl](methyl)amino}methyl)-2-methylpropane-1,3-diol",C14H23NO3,,,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R11930
+C22140,L-gamma-Glutamyl-(3R)-L-beta-ethynylserine,C10H14N2O6,"InChI=1S/C10H14N2O6/c1-2-6(13)8(10(17)18)12-7(14)4-3-5(11)9(15)16/h1,5-6,8,13H,3-4,11H2,(H,12,14)(H,15,16)(H,17,18)/t5-,6+,8-/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,
+C22141,L-beta-Ethynylserine,C5H7NO3,,,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,
\ No newline at end of file
diff --git a/tools/ipapy2/test-data/DB_MS2.csv b/tools/ipapy2/test-data/DB_MS2.csv
new file mode 100644
index 00000000..1c90706d
--- /dev/null
+++ b/tools/ipapy2/test-data/DB_MS2.csv
@@ -0,0 +1,58 @@
+compound_id,id,name,formula,inchi,precursorType,instrument,collision.energy,spectrum
+EMBL-MCF_specxxxxxx_11,EMBL-MCF_spec103039,L-valine,C5H11NO2,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",M+H,Thermo Q-Exactive Plus,35,55.0550575256:5.821211 57.0581207275:0.385600 58.0658950806:0.630274 58.3495445251:0.071247 59.0498695374:0.090730 59.0736999512:0.785509 61.0785980225:0.079884 72.0618743896:0.101367 72.0815124512:100.000000 72.1020126343:0.141023 72.7540664673:0.351120 73.078453064:0.150122 73.084777832:1.597497 77.9532852173:0.072738 81.8233795166:0.070211 89.4410705566:0.064118 101.239570618:0.078913 102.874641418:0.069568 108.20274353:0.069630 110.192855835:0.067897 116.710952759:0.067270 118.012329102:0.098210 118.086357117:18.115100 119.058662415:0.069043 119.089767456:0.289129 121.381546021:0.067230
+EMBL-MCF_specxxxxxx_11,EMBL-MCF_spec353465,L-valine,C5H11NO2,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",M+H,Thermo Q-Exactive Plus,30,49.5028053042:0.000000 49.5031356971:0.000000 49.5034660933:0.000000 55.0516490231:0.000000 55.0520364956:0.000000 55.0524239723:0.000000 55.0551364232:5.709279 55.057419621:0.000000 55.0578071549:0.000000 55.0581946929:0.000000 62.1242926283:0.000000 62.1247571195:0.000000 62.125221616:0.000000 62.1270796539:0.273043 62.128879724:0.000000 62.1293442673:0.000000 62.1298088159:0.000000 68.6293568384:0.000000 68.6298961632:0.000000 68.6304354943:0.000000 68.6336716146:0.819714 68.636343722:0.000000 68.6368831294:0.000000 68.6374225432:0.000000 72.0744414086:0.000000 72.0750218487:0.000000 72.0756022958:0.000000 72.0814071529:100.000000 72.0871348063:0.000000 72.0877154007:0.000000 72.0882960021:0.000000 72.0888766105:0.000000 80.1443393571:0.000000 80.1450199619:0.000000 80.1457005753:0.000000 80.1484231158:0.335739 80.1509981514:0.000000 80.1516788429:0.000000 80.152359543:0.000000 96.6869962311:0.000000 96.687898089:0.000000 96.6887999596:0.000000 96.692407568:0.319198 96.6958653114:0.000000 96.6967672955:0.000000 96.6976692923:0.000000 113.499419269:0.000000 113.500566304:0.000000 113.501713357:0.000000 113.506301742:0.303740 113.510849728:0.000000 113.511996937:0.000000 113.513144163:0.000000 118.056238081:0.000000 118.057454882:0.000000 118.058671703:0.000000 118.065973021:1.629779 118.071627358:0.000000 118.072844404:0.000000 118.074061469:0.000000 118.076495656:0.000000 118.077712777:0.000000 118.078929918:0.000000 118.086233155:4.695500 118.094754455:0.000000 118.095971859:0.000000 118.097189282:0.000000 141.409916709:0.000000 141.411511881:0.000000 141.41310708:0.000000
+EMBL-MCF_specxxxxxx_11,EMBL-MCF_spec27828,L-valine,C5H11NO2,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",M-H,Thermo Q-Exactive Plus,35,55.0173454285:0.819357 58.0282363892:0.155430 59.0124664307:0.288706 60.633266449:0.153079 60.973690033:0.947999 69.9262924194:0.132771 70.0284042358:0.176156 71.0488357544:0.266268 72.0074691772:0.315639 72.0440292358:3.529104 73.0279464722:1.022830 73.2752609253:0.240265 76.9688491821:0.212440 82.6356582642:0.149153 87.0436782837:0.316340 88.0389175415:0.362029 90.0336456299:0.717986 94.9794311523:0.589129 98.0233383179:10.158569 99.0073699951:4.559745 99.9244232178:5.193896 100.039047241:1.673723 100.9246521:0.264670 114.054443359:0.141860 116.033882141:1.352128 116.0704422:100.000000 116.927223206:40.701867 117.0001297:2.245887 117.067260742:1.129880 117.073799133:27.135808 117.92741394:4.083040 118.039916992:5.733336 118.049667358:19.004917 118.074668884:1.418335 127.41884613:0.140517
+EMBL-MCF_specxxxxx_7,EMBL-MCF_spec96902,L-proline,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",M+H,Thermo Q-Exactive Plus,35,50.5765228271:0.040013 51.3066940308:0.039949 57.3015365601:0.042916 58.6652603149:0.035802 59.9653396606:0.042015 67.4477233887:0.045719 70.0457839966:0.101931 70.0658874512:100.000000 70.0850067139:0.205387 71.0691986084:0.680943 72.7813644409:0.103985 78.0933685303:0.047067 78.4382324219:0.048423 93.0519866943:0.043284 107.38319397:0.046267 110.270332336:0.039088 115.998878479:0.044442 116.016624451:0.986926 116.027992249:0.055860 116.070838928:48.658605 117.073997498:0.346962 123.482536316:0.042135
+EMBL-MCF_specxxxxx_7,EMBL-MCF_spec353568,L-proline,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",M+H,Thermo Q-Exactive Plus,30,49.5028215674:0.000000 49.5031519602:0.000000 49.5034823563:0.000000 54.3425436643:0.000000 54.3429236744:0.000000 54.3433036885:0.000000 54.3448237848:0.099239 54.3463312371:0.000000 54.3467112871:0.000000 54.3470913411:0.000000 55.7668409699:0.000000 55.7672360173:0.000000 55.767631069:0.000000 55.7692113178:0.100512 55.7706660554:0.000000 55.7710611449:0.000000 55.7714562386:0.000000 69.840812971:0.000000 69.8413666391:0.000000 69.8419203138:0.000000 69.8446887858:0.141436 69.8469017737:0.000000 69.8474555142:0.000000 69.8480092613:0.000000 70.0544609359:0.000000 70.0550171465:0.000000 70.0555733637:0.000000 70.0561295876:0.000000 70.056685818:0.000000 70.0572420551:0.000000 70.0577982988:0.000000 70.0583545491:0.000000 70.0589108061:0.000000 70.0594735439:0.000000 70.0600298141:0.000000 70.0661492237:100.000000 70.0716064898:0.000000 70.0721629058:0.000000 70.0727193284:0.000000 70.0732757576:0.000000 81.2673987546:0.000000 81.2680937154:0.000000 81.2687886851:0.000000 81.2715686532:0.099737 81.2740383498:0.000000 81.2747333998:0.000000 81.2754284587:0.000000 116.046563256:0.000000 116.04774912:0.000000 116.048935002:0.000000 116.050120902:0.000000 116.051306821:0.000000 116.052492757:0.000000 116.053678712:0.000000 116.054864685:0.000000 116.056050676:0.000000 116.057280998:0.000000 116.058467026:0.000000 116.070328301:41.389911 116.083377803:0.000000 116.084564231:0.000000 116.085750677:0.000000 116.08693714:0.000000 136.360720074:0.000000 136.36223057:0.000000 136.363741091:0.000000
+EMBL-MCF_specxxxxx_7,EMBL-MCF_spec24658,L-proline,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",M-H,Thermo Q-Exactive Plus,35,59.0125083923:0.125338 66.0334091187:1.831800 67.4686431885:0.097145 68.9942626953:0.191050 71.0486068726:1.244641 73.0749969482:0.171682 75.7445220947:0.105140 79.9856109619:0.099816 86.0232925415:1.007817 112.039100647:0.579737 113.08996582:0.109222 113.09765625:0.105680 114.054718018:100.000000 114.932899475:0.766543 115.038848877:0.558991 115.050613403:0.209440 115.058029175:3.018420 115.075042725:4.733047 120.061218262:0.105983
+EMBL-MCF_specxxxxx_7,EMBL-MCF_spec388914,L-proline,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",M-H,Thermo Q-Exactive Plus,30,66.0333938599:6.892720 68.8465042114:7.550322 68.8498916626:4.864569 81.1460876465:3.182049 86.0231628418:4.644855 88.643661499:3.540911 92.7295227051:3.612092 114.054725647:100.000000
+EMBL-MCF_spec128577_1,EMBL-MCF_spec128577,5-AMINOPENTANOATE,C5H11NO2,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",M+H,Thermo Q-Exactive Plus,35,53.0394134521:0.336045 55.0550384521:29.021750 56.0502815247:24.395675 56.0583381653:0.267870 57.0342636108:0.199670 57.0536155701:0.193899 58.0658874512:4.383706 59.0485649109:0.260159 59.049911499:5.515515 59.0737228394:4.143178 60.0986366272:0.135816 60.794708252:0.141934 61.6865310669:0.154682 61.8474884033:0.129239 62.8678627014:0.149864 62.9213218689:0.150349 72.0814437866:2.096637 73.0654373169:0.194310 74.0104064941:0.214079 79.4624252319:0.144533 82.0656280518:3.353890 83.0496292114:11.003850 87.4668121338:0.254868 89.7706756592:0.122876 94.3081207275:0.126636 94.5493469238:0.148708 97.0340805054:0.129105 97.0924377441:0.138041 99.7085189819:0.130750 100.075973511:36.490759 101.025009155:0.166081 101.060012817:100.000000 101.093452454:0.148637 102.063247681:2.051315 102.506797791:0.120844 117.786651611:0.147949 118.012420654:0.598919 118.086349487:93.474862 118.122596741:0.355150 119.083076477:0.142500 119.089523315:1.507187 139.806594849:0.286979
+EMBL-MCF_spec36931_1,EMBL-MCF_spec36931,5-OXO-D-PROLINE,C5H7NO3,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1",M-H,Thermo Q-Exactive Plus,35,50.1261749268:0.060748 59.012348175:0.090858 70.9538421631:0.048401 71.7605133057:0.082058 71.7641372681:0.249342 82.0283584595:2.162048 83.0316848755:0.455801 83.0488433838:0.060057 84.0440139771:1.169636 85.047454834:0.118094 85.0644760132:0.102688 120.111183167:0.060054 128.03414917:100.000000 129.037643433:21.836117 129.053848267:0.533829 129.090896606:2.117297 129.432632446:0.060445 130.038345337:1.404183 130.086242676:0.250733
+EMBL-MCF_spec38257_1,EMBL-MCF_spec38257,5-OXO-L-PROLINE,C5H7NO3,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",M-H,Thermo Q-Exactive Plus,35,51.0553016663:0.142479 65.5978164673:0.120717 69.7752685547:0.133113 70.9574737549:1.453913 75.447845459:0.142990 78.8702011108:0.124735 82.0283584595:1.592210 84.0440597534:0.744015 125.891151428:0.142896 128.03414917:100.000000 129.037521362:2.851831
+SM827301_1,SM827301,Benzocaine,C9H11NO2,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",M+H,Q Exactive Plus Orbitrap Thermo Scientific,35,53.0388:0.282352 65.0388:0.272609 77.0386:0.907062 92.0494:0.911754 93.0572:0.765587 94.0651:46.786887 95.0491:1.500206 105.0446:0.532749 120.0443:47.359159 122.0962:0.297760 138.0548:100.000000 166.0862:16.289199
+SM827301_1,LU102301,Benzocaine,C9H11NO2,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",M+H,Q Exactive Orbitrap (Thermo Scientific),15,81.0699:0.674506 91.0542:0.318345 94.0413:0.313941 107.0491:0.333320 109.0648:100.000000 166.0864:0.602895
+SM827301_1,LU102302,Benzocaine,C9H11NO2,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",M+H,Q Exactive Orbitrap (Thermo Scientific),30,58.0288:0.129172 81.0698:0.749676 91.0542:0.231712 94.0413:0.311526 107.0492:0.266967 109.0648:100.000000 166.0863:0.655996
+SM827301_1,LU102303,Benzocaine,C9H11NO2,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",M+H,Q Exactive Orbitrap (Thermo Scientific),45,58.0288:0.550849 65.0386:0.248859 79.0543:0.588749 81.0699:3.893969 91.0542:1.886805 94.0414:1.511827 107.0492:1.734539 109.0649:100.000000 111.044:0.149895
+SM827301_1,LU102304,Benzocaine,C9H11NO2,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",M+H,Q Exactive Orbitrap (Thermo Scientific),60,53.0386:0.191444 55.0178:0.192629 58.0288:1.408711 65.0386:1.502336 66.0464:0.118121 67.0543:0.192505 79.0542:2.694306 81.0699:13.948902 91.0543:8.673783 94.0414:9.503573 107.0492:6.663754 108.0569:0.115252 109.0648:100.000000 111.044:1.029935
+SM827301_1,LU102305,Benzocaine,C9H11NO2,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",M+H,Q Exactive Orbitrap (Thermo Scientific),75,53.0023:0.143043 53.0386:0.895701 55.0178:0.889364 58.0288:3.911958 65.0386:8.268335 66.0463:0.863557 67.0542:0.360673 79.0542:9.705736 81.0699:30.558219 91.0542:28.146604 93.0335:0.219948 94.0413:35.540302 95.049:0.738728 106.0414:0.145854 107.0492:19.020940 108.0572:0.164108 109.0648:100.000000 111.044:3.263972
+SM827301_1,LU102306,Benzocaine,C9H11NO2,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",M+H,Q Exactive Orbitrap (Thermo Scientific),90,53.0021:0.652513 53.0386:2.650298 55.0178:1.791845 58.0287:8.247040 65.0385:29.348421 66.0464:3.725276 67.0541:0.363974 77.0386:0.172891 79.0542:22.980654 81.0699:39.585520 91.0542:58.116096 93.0334:0.720080 94.0413:100.000000 95.0491:2.257803 107.0491:34.518124 108.0568:0.280476 109.0648:75.519789 111.044:7.138537
+EMBL-MCF_spec107xxx_1,EMBL-MCF_spec107285,BETAINE,C5H11NO2,"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",M+H,Thermo Q-Exactive Plus,35,52.0572242737:0.028822 57.2626113892:0.028542 58.0658798218:4.094391 59.07371521:5.343366 67.8219833374:0.028450 70.5534286499:0.029149 72.5048141479:0.033885 72.9337844849:0.083220 89.1365203857:0.030664 95.8635025024:0.028826 100.700485229:0.035938 102.055107117:0.037154 116.426246643:0.034854 118.042564392:0.126690 118.086349487:100.000000 118.127998352:0.150194 118.132217407:0.036517 119.083389282:0.048888 119.089485168:0.447345
+EMBL-MCF_spec107xxx_1,EMBL-MCF_spec107314,BETAINE,C5H11NO2,"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",M+Na,Thermo Q-Exactive Plus,35,52.6068687439:0.061225 53.0006103516:0.079595 53.0361404419:0.163591 53.0372772217:0.087949 54.0551681519:0.067213 58.0659675598:0.275667 63.5065727234:0.069268 69.0225982666:0.065029 72.7075424194:0.067236 72.9859619141:0.203761 72.987739563:0.089247 74.0970687866:36.385476 75.100440979:0.101955 75.5580673218:0.064343 79.4131851196:0.068110 80.9952392578:0.091631 89.620803833:0.064548 96.0786819458:0.221870 96.1233062744:0.073200 97.0764007568:0.090314 107.073265076:0.076663 108.567695618:0.061878 114.089042664:3.717642 116.971992493:1.089444 116.995384216:0.082930 120.537857056:0.072764 125.094779968:0.081237 133.986465454:0.066700 137.648330688:0.080339 139.12272644:1.458726 139.987594604:0.149993 140.01184082:0.086473 140.068099976:100.000000 140.106842041:0.301782 140.118026733:2.180052 140.12651062:0.305201 141.070709229:0.573638
+VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004765,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+Na,Thermo Q Exactive HF,35,50.810675:0.011222 51.102235:0.013754 51.504114:0.009629 51.569186:0.012419 51.600475:0.014292 51.728477:0.011440 52.220556:0.012081 53.272344:0.010977 54.066842:0.009661 54.091877:0.008249 54.499441:0.018505 54.517976:0.016609 54.716594:0.021491 55.194619:0.011125 56.621533:0.010115 56.751955:0.009412 57.070738:0.031430 57.217559:0.007413 57.262001:0.012017 57.721824:0.012561 58.050347:0.012051 58.408808:0.010211 58.519288:0.010290 58.651438:0.011256 59.190279:0.012820 60.956776:0.008650 61.803798:0.012325 62.375727:0.018116 63.363289:0.011768 63.463596:0.008085 63.551908:0.010798 64.296392:0.008586 64.622445:0.013769 64.740152:0.008844 64.893759:0.013161 65.060278:0.011322 65.292215:0.009904 65.619372:0.008905 66.463772:0.013871 66.681034:0.013874 67.054972:0.018166 67.621832:0.012592 69.034390:0.008934 70.093177:0.010101 70.438843:0.007869 70.554215:0.008409 71.085967:0.021581 71.467825:0.011019 71.575046:0.011107 71.747131:0.023877 72.394790:0.009338 72.734625:0.016914 72.747323:0.010727 73.148080:0.010255 73.246012:0.014819 73.407163:0.009181 74.155503:0.011991 74.740611:0.007840 75.082906:0.008969 75.277454:0.008468 75.870786:0.010100 76.039300:0.015083 76.356016:0.009547 77.600326:0.009449 77.986188:0.007000 79.181036:0.011080 79.343555:0.011339 79.630847:0.008391 80.183955:0.010666 80.523088:0.012001 80.600066:0.013087 81.070506:0.020644 81.908616:0.014030 81.938528:0.009931 82.130340:0.010450 82.527056:0.010213 82.803453:0.013428 82.845607:0.011312 83.044332:0.012171 83.690495:0.015723 84.150304:0.010469 84.798886:0.008803 85.029064:0.093619 85.191167:0.008739 85.204562:0.014355 86.794044:0.010876 87.375600:0.016808 88.014519:0.009348 89.445695:0.011380 89.799306:0.014099 90.212012:0.015996 90.806522:0.013483 91.942554:0.013549 92.582365:0.008377 93.741187:0.010939 94.349966:0.012374 94.840739:0.009496 95.085657:0.010789 95.190811:0.012747 96.854597:0.009803 97.997118:0.014246 98.188401:0.013061 98.444308:0.012998 98.577270:0.011437 98.975910:0.013052 100.373894:0.011998 100.683430:0.007954 100.761486:0.011912 100.927359:0.016878 102.074321:0.012383 103.039137:0.009179 105.090832:0.018462 105.360935:0.015554 105.712443:0.015764 105.739816:0.008065 105.756221:0.013194 106.017915:0.011096 107.939363:0.013362 108.732857:0.013810 109.101379:0.018452 109.569579:0.014126 111.116744:0.009791 111.595166:0.023604 113.277852:0.018637 114.478328:0.010853 114.986527:0.010197 117.375931:0.008764 118.852069:0.012069 119.755268:0.012010 120.145335:0.011783 120.350674:0.015778 122.289043:0.018963 122.928239:0.013077 123.125559:0.014440 126.807219:0.009261 127.039457:0.015375 129.257258:0.008673 129.648461:0.010218 130.607920:0.012913 130.908233:0.012127 133.025273:0.011358 135.576543:0.008890 135.874609:0.016514 136.135019:0.014092 136.279274:0.008662 137.892441:0.014140 139.859005:0.016236 140.036920:0.009285 141.181086:0.013141 142.857363:0.012152 143.031722:0.036149 144.721126:0.012681 151.766504:0.015664 153.525438:0.010341 153.731192:0.013798 156.286402:0.016066 158.679915:0.010209 159.860258:0.012453 161.317186:0.007106 162.778025:0.017031 164.570491:0.010255 164.920864:0.009274 166.275717:0.015787 168.504123:0.009991 173.057559:1.488939 174.871096:0.010141 176.901335:0.009453 181.297463:0.012870 185.042253:9.842447 185.474603:0.010544 186.045554:0.523368 187.037096:0.099189 187.046941:0.013522 189.052500:0.566407 191.068007:5.490382 191.476312:0.009528 192.071443:0.315898 193.765375:0.008045 193.981171:0.011265 194.147508:0.010320 194.474274:0.013169 194.799229:0.009172 195.347832:0.012040 195.975324:0.008300 199.036764:0.821566 201.317046:0.011325 203.052757:22.941853 204.056264:1.340596 205.057124:0.022429 205.233506:0.012416 205.438961:0.008895 207.694602:0.009239 214.135249:0.472705 214.150572:0.581554 214.158911:0.243171 215.031129:0.019758 217.047313:56.494675 218.050615:5.568311 218.449517:0.013782 218.529464:0.009887 219.052344:0.156570 219.063139:0.093435 220.049475:0.007984 220.740085:0.011037 220.799164:0.013923 220.953104:0.009809 223.156045:0.011944 225.013449:0.123777 227.203378:0.013314 232.348619:0.010205 233.080647:0.046635 234.112744:0.413388 234.658118:0.014642 235.057893:22.854479 236.061316:2.382862 237.571888:0.010753 238.330728:0.010897 240.701745:0.013345 242.007687:0.019268 242.497606:0.016002 243.087284:0.008549 243.945742:0.013583 245.063054:0.012681 245.080975:0.140819 255.049413:0.009075 256.741454:0.010007 257.081439:0.018079 258.998106:0.206549 265.748188:0.018355 269.006942:0.013354 275.091699:0.310220 276.094781:0.017640 277.008305:0.268739 277.611472:0.008115 278.009464:0.016901 283.540112:0.016565 295.838265:0.011907 298.542600:0.012213 299.091222:0.113712 300.094474:0.014663 300.368224:0.017708 304.114962:0.014694 306.282000:0.010950 308.556386:0.014432 309.278320:0.093804 313.188439:0.012366 315.667072:0.014305 321.999339:0.011945 327.554119:0.016574 329.104618:0.015376 329.811748:0.014251 338.852137:0.012681 349.089776:0.245628 351.817325:0.010589 353.120916:2.561615 354.124038:0.237311 354.793959:0.013099 354.933816:0.015475 368.674514:0.009543 379.099903:5.865561 380.103220:1.020410 380.614850:0.009496 381.111166:0.040709 384.289358:0.008632 385.446281:0.015544 393.180604:0.012903 395.095259:0.336929 395.214587:0.267849 395.276860:0.238701 395.329966:0.009458 395.718993:0.012720 396.098551:0.107313 396.215032:0.017813 396.279180:0.051409 396.420459:0.013508 396.456124:0.615285 397.110362:100.000000 397.328348:0.082588 397.460478:0.067228 398.114069:17.245999 399.115520:2.169378 399.237427:0.018381 399.308489:0.091705 407.706666:0.014675 412.213008:0.012903 420.492328:0.008902 423.736611:0.008678
+VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004766,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+Na,Thermo Q Exactive HF,45,50.291872:0.286642 50.314117:0.201290 50.398136:0.249564 50.492357:0.369435 53.170254:0.259153 53.370368:0.245939 53.650726:0.240439 53.698492:0.194736 54.079081:0.176968 54.891412:0.247836 55.169971:0.146144 55.175040:0.207370 55.535200:0.163422 55.871474:0.150468 55.948180:0.208020 56.786975:0.250736 56.789153:0.165745 56.840689:0.233261 56.999692:0.205207 57.023154:0.386090 57.901649:0.306412 59.372319:0.210937 59.482729:0.179738 59.512083:0.292642 60.098428:0.207790 60.224650:0.158187 62.592018:0.241034 63.182763:0.279826 63.968524:0.174817 63.978153:0.242757 65.578897:0.167431 65.862951:0.164734 66.172271:0.206285 66.497148:0.181390 67.417859:0.261016 67.451161:0.250370 68.164352:0.351772 68.695640:0.151692 68.769737:0.332967 69.467014:0.249851 69.472206:0.340743 69.600484:0.232716 69.625522:0.177480 72.286846:0.161405 74.189700:0.211735 74.655021:0.161203 76.644148:0.150363 76.866975:0.260727 76.933510:0.179055 78.165076:0.162678 78.326284:0.169020 79.046650:0.200234 79.634423:0.223137 80.594274:0.272387 80.805078:0.376070 81.212191:0.231139 81.612674:0.216578 82.294102:0.367751 82.787770:0.168332 83.410795:0.219953 84.273941:0.182591 84.341194:0.359709 84.491710:0.238774 85.903089:0.223054 87.044577:0.160708 88.135462:0.284434 88.457742:0.172124 89.071624:0.267222 89.139787:0.161803 89.800416:0.168891 90.385784:0.280926 92.167875:0.182210 93.227458:0.238081 94.778876:0.266937 94.961390:0.356821 95.821838:0.199585 96.513432:0.243565 97.365680:0.193648 98.512326:0.312426 99.319700:0.255776 99.868236:0.215864 101.892797:0.245441 103.047571:0.304010 103.629651:0.189124 107.666334:0.313207 108.385318:0.222987 111.317474:0.313506 114.340229:0.267391 124.156046:0.205840 125.145700:0.403305 129.986981:0.181408 134.647245:0.171597 136.118929:0.263443 136.910011:0.256345 137.254715:0.367531 139.238708:0.265295 139.601901:0.195750 140.482629:0.268871 141.822717:0.240219 145.884523:0.265776 146.194853:0.260012 147.475082:0.273864 149.847691:0.360324 153.053456:0.177009 154.377748:0.256716 160.400893:0.240087 163.433400:0.423656 164.489209:0.277363 164.919767:0.283087 165.450968:0.250227 166.966478:0.224161 169.547393:0.182828 172.255917:0.181271 172.378790:0.255947 173.111548:0.187819 174.004230:0.185994 174.405138:0.210461 175.108515:0.201604 175.392403:0.148499 185.042298:7.317323 187.933658:0.393195 187.999293:0.379400 188.510879:0.250342 188.567583:0.366181 191.068069:4.237766 194.581806:0.215519 199.569560:0.236290 203.052806:24.753241 211.561225:0.389750 213.336333:0.282184 213.586606:0.310044 214.129123:2.672888 214.140771:15.309772 214.152448:7.675977 217.047233:100.000000 218.050476:7.336331 220.546949:0.216157 221.642591:0.343324 227.530992:0.369664 228.407640:0.305072 235.057673:27.939273 240.703285:0.180326 247.030462:0.282121 250.137146:0.173584 252.027688:0.186223 254.994436:0.274720 255.388424:0.185409 256.745875:0.193152 258.998635:0.266829 266.079894:0.388279 267.654632:0.258125 277.315010:0.242886 284.256858:0.259531 285.270722:0.296414 285.379510:0.244385 285.794373:0.289093 286.236298:0.489816 302.569689:0.339617 306.336266:0.171525 307.815762:0.229954 314.349391:0.231322 322.852405:0.178844 337.789918:0.245006 345.687126:0.213045 348.261010:0.372142 351.235962:0.176416 353.311110:0.386310 353.901220:0.232376 354.005342:0.237542 354.245943:0.200864 355.737087:0.225153 360.498677:0.377551 361.602204:0.224303 363.035884:0.179501 367.552376:0.346432 376.102570:0.221369 379.100082:0.435652 381.009394:0.437594 392.316067:0.396484 396.457769:1.023933 397.110811:22.421118 398.114179:0.579765 404.037589:0.200769 410.381374:0.181189 413.533290:0.192424
+VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004767,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+Na,Thermo Q Exactive HF,65,50.077123:11.739013 50.739286:7.700284 50.875940:11.843003 51.088842:8.206889 52.382958:11.894099 53.135909:8.466632 53.386498:10.647062 53.542022:9.451332 54.399715:5.694740 54.869749:10.199048 55.055028:16.687354 55.349491:9.515127 55.471935:10.556077 55.519985:6.905906 55.823550:6.855604 57.031343:6.934465 57.033482:8.454007 57.160868:9.304306 57.440152:9.430346 57.452366:8.955852 57.999266:6.231617 58.267700:9.415246 58.646560:8.455486 58.745745:10.927879 59.361780:6.184569 59.751983:8.290914 59.817793:12.250856 60.253236:7.395868 60.258128:9.664340 60.472106:10.284882 60.517404:9.933435 60.519174:10.178908 60.806090:7.549789 60.987380:10.605467 61.881489:14.952185 62.084782:5.977544 62.153867:6.771435 62.330724:8.639680 62.665290:8.881693 63.137181:8.046755 63.481532:10.853617 64.102193:8.451505 64.137291:13.336507 64.560683:9.189229 64.872646:8.171569 65.176177:8.371698 65.180675:9.504529 65.363297:13.282645 65.410963:7.720390 65.647367:9.900097 65.745409:13.128358 66.057422:10.339161 66.207812:16.446935 66.214543:12.645515 66.984020:9.155342 67.146195:14.584399 67.553918:10.572850 67.606431:8.003985 67.895509:6.952498 68.951596:15.118580 69.034002:10.155396 69.768178:8.817668 69.801196:7.525686 70.804343:9.115211 70.806850:7.034606 71.111925:15.536160 72.020948:7.001022 72.825644:9.654823 73.029369:6.529843 74.888325:6.474018 74.933777:10.320279 74.989341:5.891847 75.101044:8.026874 75.387327:13.869311 75.883068:11.797791 75.923973:9.020309 76.953807:13.150080 77.299656:12.470903 77.908134:10.453582 78.074349:8.314687 78.884348:10.399231 79.345431:9.546509 80.438518:8.823068 81.084763:10.599689 81.108573:11.115757 81.179295:7.022586 81.181327:12.939309 81.348416:13.871713 82.220476:6.344572 82.360313:10.153822 82.604557:9.293573 82.696395:5.793922 82.722742:9.032455 82.931957:6.932416 83.128925:7.083101 83.278436:10.388987 83.910490:5.892679 84.424713:7.013939 84.581389:9.395238 85.426314:8.151734 90.886528:13.168281 91.937379:10.048593 92.083720:7.649172 92.314337:11.140691 93.588636:8.231492 93.779709:14.402729 94.735388:11.800587 95.075268:10.143123 95.548796:24.632732 95.919515:11.030388 96.253780:9.655509 96.472653:6.175625 96.518482:11.089504 98.976084:39.974166 100.008134:10.957421 104.492333:6.515993 105.533089:8.134044 106.957604:8.234424 107.456064:14.331576 107.827742:6.992564 108.808078:6.956832 108.871459:14.138412 109.665285:10.580005 110.097308:7.160820 110.261339:6.828943 111.379388:9.605315 111.823085:7.346890 112.587437:14.078870 112.980127:9.448403 113.756928:6.996164 113.776993:14.452535 114.301569:9.474584 115.309952:15.367166 116.603807:9.123549 116.772479:5.807480 118.080707:7.354925 118.255399:6.690636 120.939608:6.862196 123.857761:11.702419 124.825414:11.518107 126.250816:10.678415 127.320116:7.038840 128.589025:8.859551 128.722328:11.112696 128.743328:11.561416 131.223441:10.493044 133.069251:7.750665 133.951934:11.821853 135.311457:8.741656 136.503459:6.006305 137.810130:11.225856 137.891485:13.426054 138.195136:7.764073 138.969588:6.366368 139.175008:6.811476 140.475481:8.804766 141.421536:5.919175 141.659284:7.615612 142.145195:14.537603 144.861097:9.215348 146.720395:9.198667 147.268843:10.764132 147.623900:8.723956 147.891391:7.924883 148.019767:11.555371 149.477405:8.043001 151.715483:14.358210 152.716779:10.425497 153.893940:8.966743 154.832213:13.045119 155.337707:13.375059 155.989739:8.550172 163.675984:10.710801 164.514517:11.521897 164.613493:11.992067 165.086934:14.686391 165.754167:8.935088 168.546477:13.736387 168.615245:8.270692 169.047084:6.474974 169.279834:6.608751 169.408196:8.893119 171.581717:12.261893 175.234333:9.840897 177.823370:10.198081 178.584547:10.173401 178.878130:10.399806 180.768540:11.993213 184.665938:9.046935 185.058855:17.115027 186.674718:7.995379 189.447647:9.053547 201.314155:15.977087 203.520422:12.928873 207.181202:8.987695 217.953897:7.842611 218.640972:6.569061 218.954262:17.051380 219.036902:15.424352 219.275224:6.389159 220.170021:81.141396 220.177812:100.000000 220.191711:72.495210 220.226506:7.201397 221.619628:9.991751 223.224653:11.448137 236.415790:12.120169 246.191274:11.340667 246.809922:7.666341 247.412719:9.638622 253.911207:7.256608 256.115703:7.067352 260.444697:11.739721 265.171347:7.485656 265.627950:11.507197 268.220257:6.502345 271.990845:9.002668 274.123270:6.673062 278.352152:12.077158 282.329124:9.453128 285.568525:9.619689 288.563726:6.729509 291.451054:10.490340 293.413520:8.154911 294.678777:14.678355 295.086587:9.322052 301.896983:8.320727 307.853593:8.760624 311.195445:9.493529 324.998877:7.971823 350.184931:9.054240 352.390618:11.437192 365.502971:8.024946 365.582250:16.554574 367.027823:7.605153 386.885255:10.120403 388.238613:10.721067 399.286137:12.723979 404.153453:9.079737 404.574468:10.855682 406.229457:15.648012 413.700192:7.232840 418.604421:11.329896 420.327904:11.771134
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203.052678:15.045905 204.056236:0.761034 204.962314:0.039876 206.932316:0.019927 207.022623:0.006492 207.032914:0.363194 207.062884:6.446206 208.066362:0.344129 208.076469:0.031493 208.895651:0.014867 210.184951:0.006917 210.972412:0.006626 213.954571:0.177594 213.966095:0.912848 213.979613:0.492823 213.982580:0.522342 213.990262:0.146494 214.022832:0.021103 214.433703:0.013047 215.031564:3.112584 215.177548:0.015218 216.034982:0.059356 216.300760:0.013412 219.017923:0.162404 219.174960:0.030031 221.064981:0.015226 221.078574:0.756611 221.803757:0.017583 223.027578:0.059296 225.043741:0.478517 226.046788:0.006692 226.974276:0.005988 229.973126:1.561030 229.986199:0.019610 231.033223:0.023868 232.034512:0.020639 233.013132:0.074997 233.042100:18.339893 233.079527:0.027634 234.045493:1.735391 234.861222:0.021685 235.058005:1.347648 235.682730:0.022236 236.065464:0.382978 237.028210:0.235981 237.912961:0.017324 237.987605:0.014106 243.054772:0.018346 243.988940:0.005812 248.232401:0.013353 248.791222:0.015169 249.043748:0.363080 249.073825:0.394676 250.081240:33.577741 251.022933:0.476694 251.052905:12.558108 251.089008:50.181358 251.178627:0.020739 252.056098:1.191438 252.092441:5.457046 253.094206:0.088545 256.964387:0.157382 258.016163:0.019056 263.089335:0.057581 263.861141:0.014294 265.961541:0.027736 266.142544:0.008218 266.655896:0.015314 267.054672:0.036532 267.906228:0.015605 267.963288:0.013268 268.091621:0.236577 269.033393:1.728880 269.099783:0.966284 270.036861:0.050370 270.287012:0.014593 274.975075:1.371157 275.024085:0.006775 276.909939:0.008187 276.970443:0.440620 277.911264:0.066088 279.405207:0.020346 282.913044:0.022049 284.153291:0.578303 285.155437:0.016296 286.035876:0.133496 287.043816:1.916953 288.047179:0.042499 288.990159:0.034945 290.075698:0.020492 290.494505:0.020323 290.948016:0.009792 291.983692:0.038699 292.985542:0.836724 293.033921:0.109743 294.980952:0.276778 296.294708:0.261581 298.169181:0.071888 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383.130984:2.659541 384.134897:0.180000 384.744179:0.029169 392.491400:0.011868 394.298833:0.062841 395.094739:5.038258 396.098870:0.758330 396.420076:2.733374 398.118394:0.162639 407.950414:0.021575 411.198349:0.241045 411.235170:0.014515 411.270690:0.036699 411.307919:0.137385 411.342172:0.012665 411.477261:0.029731 412.163379:0.025067 412.198109:0.103414 412.319727:0.149389 412.393086:0.051051 412.493147:0.025942 413.106086:43.273441 413.141956:100.000000 413.323091:6.890562 414.109343:7.594266 414.145307:18.244238 414.212050:0.015078 414.298359:0.017949 414.327439:1.345911 414.373605:0.023682 414.408543:0.105610 415.042536:0.757729 415.111636:0.894991 415.154033:3.752037 415.302778:0.823853 424.537728:0.014239 427.917273:0.013229 432.739161:0.015720 436.058817:0.010870
+VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004769,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+K,Thermo Q Exactive HF,45,50.175086:0.183738 50.179197:0.138681 50.338304:0.207805 50.741486:0.182159 50.856945:0.197604 51.590322:0.148305 51.955949:0.141583 52.255210:0.154201 52.292519:0.167745 52.418800:0.209041 52.433571:0.195324 52.607216:0.153546 52.812276:0.170074 53.050448:0.172000 53.168602:0.156067 53.254889:0.162626 53.321197:0.126374 53.700950:0.154562 54.237002:0.190429 54.482092:0.177885 54.747559:0.188714 55.055038:3.325926 55.538550:0.164081 55.820755:0.186839 55.842235:0.054948 56.268401:0.148774 56.514887:0.160379 56.905926:0.227459 56.965633:0.861283 57.001099:0.275862 57.034284:0.237951 57.070688:21.846710 57.904805:0.139257 57.932427:0.113737 58.124983:0.120089 58.294882:0.134759 58.394752:0.162962 58.769771:0.231837 59.049909:0.062647 59.061278:0.100917 59.306137:0.246915 59.501034:0.164344 59.521207:0.068204 59.991043:10.566054 60.045165:14.759123 60.299070:0.235764 61.011509:0.065035 61.034776:0.183985 61.293620:0.169133 62.245267:0.161858 62.755710:0.192383 62.851023:0.184810 62.982623:0.321640 63.671268:0.160194 63.716277:0.115853 63.745269:0.061497 63.782947:0.235464 63.992215:0.127948 64.063681:0.185178 64.804276:0.054427 65.230621:0.214290 65.304891:0.170050 65.872905:0.178017 67.054978:3.374524 67.125877:0.150019 68.352992:0.189555 68.705117:0.199692 69.034292:0.442941 69.070673:3.436958 69.613249:0.159152 69.638535:0.224027 69.789169:0.195513 70.065825:0.453854 71.049846:0.339811 71.068638:0.164940 71.086249:1.554828 71.711496:0.253204 71.829652:0.180867 72.081497:1.329110 72.574578:0.180906 72.638608:0.136986 72.969371:0.200889 73.047469:1.451809 73.245261:0.157423 73.422049:0.158750 73.800401:0.219890 74.000702:0.160796 75.315633:0.197122 75.397608:0.140277 76.076369:0.088461 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123.117615:0.182936 123.944709:0.240370 128.143427:1.005095 128.986359:0.228810 129.310983:0.208004 131.735720:0.165234 133.065063:0.147094 133.343197:0.165235 134.113714:0.236747 134.996610:0.741745 135.304707:0.234031 135.315262:0.246762 137.093853:0.254482 138.290634:0.132965 138.871309:0.125372 139.004113:0.229182 139.356785:0.203673 140.069662:0.136956 140.959418:0.213113 143.100941:0.180252 143.926579:0.195353 144.185890:0.194961 144.246175:0.172738 145.272329:0.208125 146.113396:0.178259 147.201575:0.208050 149.059976:0.076790 149.713837:0.204111 151.112317:0.229338 152.052344:0.251742 160.669591:0.137714 162.031083:0.178883 162.641467:0.204466 163.039640:0.251271 164.062201:0.187052 164.696491:0.202113 164.920891:1.452325 165.027920:0.156651 166.402278:0.161717 166.479502:0.254089 167.775718:0.166789 167.855358:0.139029 168.684793:0.179619 169.016972:0.087137 171.346612:0.162321 172.115381:6.703306 172.285392:0.232779 172.304537:0.244761 172.511569:0.189154 173.200624:0.133306 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240.781133:0.183053 241.859196:0.206098 243.468273:0.213472 243.635596:0.212679 243.980676:0.180998 249.091018:0.259937 250.081151:93.640121 251.022544:0.713735 251.052798:13.947878 251.088662:34.551651 252.057851:0.262667 252.092473:0.344123 252.311143:0.191032 252.949275:0.085117 256.964587:0.189296 257.152028:0.247009 257.793467:0.236752 260.042360:0.244892 262.657527:0.247504 269.033151:7.051524 269.992979:0.177997 274.975117:3.110733 276.233132:0.181395 276.970884:0.344110 277.911138:0.563431 282.444325:0.067311 284.153536:1.863219 287.043710:9.547149 288.047781:0.096166 288.818942:0.061718 292.985531:1.268836 293.324991:0.261170 293.955496:0.214809 297.893215:0.154046 298.168588:0.288346 302.164655:0.516597 305.022338:0.210361 311.294339:0.484350 316.180292:0.077927 319.049192:0.067789 319.808851:0.144004 321.094357:2.719998 322.445246:0.195472 332.042200:0.189705 336.669472:0.236197 343.670675:0.189932 344.803583:0.271117 344.976580:3.874755 348.404375:0.232532 352.135184:0.253634 357.151950:5.372254 366.409399:2.564941 368.824009:0.159159 377.252554:0.283256 383.299784:0.227399 383.473793:0.140089 388.757239:0.166294 394.583375:0.237656 395.096069:0.082625 396.421256:0.267758 413.106462:8.024872 413.141904:22.436583 413.323373:2.421746 414.144763:1.963231 415.302534:0.424521 428.668762:0.201869 430.087806:0.249218
+VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004770,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+K,Thermo Q Exactive HF,65,50.276741:0.255358 50.459141:0.356575 50.685041:0.368993 50.766106:0.220287 51.404994:0.471769 51.549760:0.434605 51.581975:0.283760 51.944100:0.377404 51.985307:0.281515 53.039417:0.196696 53.153152:0.338117 53.178466:0.280809 53.233309:0.118447 53.604153:0.368695 54.062205:0.314036 54.089115:0.243396 54.124538:0.113106 54.255906:0.381666 54.709797:0.114057 54.996336:0.285882 55.018544:0.142792 55.055079:15.903550 55.080078:0.260784 56.050314:1.272417 56.107864:0.339084 56.471537:0.311536 56.965606:29.519084 57.034263:0.134122 57.070700:44.680009 57.746775:0.456824 58.065900:0.564637 58.596710:0.294830 58.707626:0.244022 58.893873:0.438600 59.052419:0.291594 59.061151:0.232915 59.297310:0.486948 59.372904:0.447847 59.479128:0.498587 59.536033:0.312137 59.744575:0.461134 59.792599:0.325119 59.810965:0.307541 59.831890:0.377474 59.991057:34.145702 60.009979:0.348537 60.045214:19.489689 60.259583:0.132196 60.647208:0.425507 61.011397:0.219838 61.210456:0.433814 62.019226:0.169081 62.200892:0.262650 62.222387:0.343558 62.898626:0.337428 63.354894:0.327731 63.540836:0.331808 63.998403:0.153891 64.084594:0.228877 64.619547:0.308951 64.929723:0.447095 65.091502:0.296172 65.883145:0.383198 65.909939:0.324458 67.055039:13.340413 67.102473:0.300202 68.364578:0.405951 68.822696:0.304155 69.034320:3.834076 69.070644:5.117378 69.345580:0.246647 70.065922:1.995227 70.140247:0.448193 70.855210:0.462146 71.050047:0.284667 71.086329:0.876508 71.513481:0.292265 72.081407:0.438528 72.539221:0.219851 72.799267:0.411087 73.047539:1.395743 73.660057:0.315553 74.641182:0.442670 76.076441:0.157823 76.982946:0.344134 77.574027:0.307297 77.696235:0.295970 77.840745:0.115301 78.047265:0.119819 78.295414:0.334981 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100.671787:0.508804 100.676660:0.449723 101.621860:0.105612 102.012850:0.108306 102.575169:0.337093 103.027306:0.320985 103.054696:1.326360 103.679854:0.310306 103.703883:0.303326 104.062650:0.459084 104.239352:0.106660 105.045501:0.127036 105.070329:1.315734 107.049735:0.498335 107.085981:3.834686 109.065251:0.169183 110.044711:0.122008 110.966538:0.303027 111.338481:0.370566 112.039978:0.279761 112.740441:0.400727 113.384646:0.437027 113.751130:0.310185 114.452125:0.335372 115.908700:0.466424 115.993202:0.236828 116.053175:30.727849 116.057484:0.200932 116.986227:14.474533 117.070176:3.511933 117.632200:0.304651 118.815353:0.274342 119.049038:0.363527 119.085851:100.000000 121.065261:0.930724 124.103289:0.118014 125.151956:0.383798 125.757826:0.460405 128.985804:0.191309 129.330463:0.116642 130.109730:0.324299 133.090561:0.386941 134.924463:0.110108 134.996598:3.822936 135.639995:0.283638 138.666513:0.382313 138.907603:0.437033 139.958600:0.405770 142.455688:0.485917 144.587223:0.262181 146.007200:0.223530 146.931419:0.329025 146.996644:0.473221 147.974428:0.432032 148.352327:0.458772 149.010887:0.129092 149.721902:0.438587 151.006638:0.391513 153.007059:0.149685 153.812985:0.395654 155.281877:0.336087 156.571755:0.137121 156.825811:0.398671 158.771318:0.324473 158.939786:0.362168 159.433942:0.135909 161.345801:0.487204 162.991193:0.126685 163.135404:0.320237 164.183511:0.392976 164.690158:0.424252 167.071212:0.119514 168.145148:0.140822 168.855411:0.428176 168.863550:0.368322 169.017212:0.643131 169.256195:0.273221 169.290901:0.507894 170.885416:0.289557 171.375814:0.422638 172.740291:0.338089 175.036203:0.440694 176.406247:0.426842 179.520942:0.391107 179.806659:0.415399 181.000588:0.492177 182.458332:0.350897 183.643183:0.282169 183.878528:0.436233 185.651599:0.511884 186.969417:0.323153 187.027922:0.249803 189.022190:0.149189 189.052400:45.346141 190.055702:0.506076 192.895559:0.470542 194.829910:0.496816 195.032620:1.484533 195.418457:0.327841 197.011521:0.138441 198.754601:0.362625 200.687228:0.292219 202.491967:0.394495 205.017303:0.131164 206.615397:0.123851 206.636102:0.347895 207.033346:1.915223 214.096997:0.242508 214.338714:0.369374 220.153339:1.871714 220.165261:3.131854 220.177701:2.896187 220.931408:0.346184 221.748675:0.341517 222.674827:0.272620 223.027797:1.238634 224.306693:0.597786 225.043582:0.683790 228.162873:0.410163 228.555831:0.353091 230.465034:0.269052 230.803764:0.120857 231.301548:0.440286 231.434123:0.463520 233.186431:0.436834 234.899404:0.258559 235.057824:0.897366 235.900021:0.198647 236.531987:0.335838 239.604297:0.444043 240.841785:0.112790 246.137496:0.123134 247.990561:0.507728 248.642557:0.122545 248.813610:0.386273 251.022927:0.518986 252.950138:0.290585 253.458076:0.443658 254.197571:0.303057 261.927991:0.290871 262.106333:0.316075 265.950936:0.381593 269.033009:1.112565 270.523516:0.265610 272.622472:0.355931 272.896050:0.569295 273.046806:0.133809 274.162227:0.355227 281.322415:0.280197 284.154118:0.204496 284.508672:0.381424 287.043896:1.082642 287.799393:0.348043 293.530290:0.470968 305.280605:0.512617 308.536614:0.119616 313.272753:0.391601 315.944157:0.376624 318.947674:0.254832 327.116737:0.122126 338.306936:0.468363 344.976790:3.271520 349.623226:0.431983 349.895736:0.119697 363.375491:0.505470 366.593597:0.120073 374.008340:0.347449 385.656050:0.423012 394.415562:0.258360 396.221743:0.249522 399.070113:0.536691 412.793880:0.444657 413.750482:0.462484 418.314628:0.260407 435.195625:0.322189 436.034471:0.324944 436.163586:0.524263
+VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004771,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+NH4,Thermo Q Exactive HF,35,50.022209:0.005153 50.390025:0.010307 51.006741:0.013698 52.197640:0.010686 52.297595:0.004035 52.651726:0.004315 52.984580:0.015359 52.987535:0.015873 53.242933:0.010814 53.260429:0.012894 53.325777:0.012956 53.348595:0.013010 54.191731:0.005818 55.055112:0.005485 55.487759:0.014505 56.139130:0.005261 56.439405:0.012082 56.811358:0.011564 57.034385:0.014994 57.070690:0.463927 57.100670:0.040052 57.156238:0.004828 57.841677:0.012589 57.862567:0.008491 57.876659:0.014407 57.891099:0.012496 58.065907:0.012038 58.688781:0.005946 58.866487:0.010954 59.061084:0.006487 59.068856:0.013484 59.396251:0.008169 59.464126:0.004540 59.707275:0.014405 60.806277:0.006179 60.819730:0.014340 61.017844:0.013236 61.029205:0.055009 61.155295:0.008487 61.323526:0.007363 61.731487:0.014441 62.019336:0.013577 62.330766:0.004183 62.641562:0.007336 62.690349:0.011418 62.932240:0.004602 62.971066:0.004316 62.982512:0.080665 63.144877:0.011702 63.173385:0.013134 63.230225:0.014170 64.325735:0.005301 64.399789:0.009411 64.501459:0.007327 65.676528:0.004234 66.634179:0.004328 67.054987:0.032647 67.509593:0.010058 69.034244:0.158405 69.070641:0.224909 69.889092:0.007359 70.628716:0.011499 71.013706:0.005294 71.086283:0.226640 71.712029:0.004966 72.488236:0.006307 73.029298:0.006807 73.232867:0.004743 74.289528:0.011878 75.224897:0.004550 75.707833:0.007600 76.076134:0.004841 77.039717:0.033737 77.266788:0.009794 77.697808:0.011902 79.021901:0.034725 79.051137:0.005624 79.054867:0.713759 79.105167:0.015264 79.393745:0.014258 79.559120:0.004594 79.894938:0.014059 80.520341:0.007710 81.002917:0.011329 81.019149:0.123724 81.034179:0.128777 81.070544:0.916652 81.361312:0.013299 81.422477:0.012963 83.049629:0.030306 83.086266:0.169007 83.369455:0.009682 85.029036:1.581629 85.101745:0.017375 86.032329:0.014320 87.044649:0.052664 87.502447:0.005813 87.888259:0.012376 87.923319:0.013542 88.162706:0.011786 89.060328:0.480898 89.881272:0.005623 89.894430:0.012469 90.091742:0.012533 90.508023:0.011096 90.929248:0.012109 91.039532:0.028228 91.054879:0.230298 91.186587:0.006166 91.932448:0.011446 91.967066:0.012963 92.671904:0.004147 93.070416:0.696042 94.026934:0.020037 95.049656:0.025687 95.086040:0.264138 95.302553:0.011196 97.028939:0.311546 97.101603:0.025954 97.480306:0.004333 99.008192:0.023320 99.044643:0.038440 99.677297:0.004746 100.076163:0.046884 101.003588:0.005118 101.375941:0.006166 103.054702:0.081185 103.840991:0.012194 104.347552:0.013421 104.575412:0.015942 104.617912:0.010272 104.760099:0.009181 104.992752:0.441894 105.070313:1.334295 105.676259:0.013891 107.049577:0.207551 107.085880:0.061876 108.108343:0.005781 108.562901:0.004036 108.749092:0.008136 109.028757:0.025250 109.065163:0.005979 109.101588:0.074567 110.046413:0.011891 110.622824:0.008127 111.044782:0.009736 113.059978:0.007224 113.648459:0.014278 114.470357:0.007509 114.913696:0.011781 116.053178:0.074754 116.266733:0.005067 118.087060:0.005312 119.049587:0.046558 119.086337:0.012383 119.628098:0.011054 119.630794:0.013337 120.080995:0.018224 120.416156:0.015319 121.065075:6.497133 121.101528:0.034857 121.260321:0.012999 122.068377:0.479605 122.146376:0.014239 122.668699:0.013777 123.080731:0.047920 123.117035:0.057729 124.158236:0.006061 126.052802:0.661652 126.090872:0.015049 127.039140:0.386497 127.221981:0.006349 129.803212:0.009627 131.049285:0.442781 133.064933:0.614258 133.085819:0.036589 134.580832:0.014038 135.002999:0.082329 135.080473:0.013284 135.117189:0.032848 135.856656:0.007659 137.059614:0.030863 139.075465:0.056869 141.088706:0.004234 143.299501:0.004368 143.553800:0.010542 144.336768:0.015761 144.638533:0.016609 145.049688:0.349804 145.249803:0.015527 146.253646:0.011477 147.044183:0.304861 147.080511:0.016280 148.453191:0.005809 149.023521:0.658300 149.059866:41.997116 150.063158:3.666445 150.250174:0.015184 151.064540:0.004050 151.075559:0.321983 152.989526:0.005193 154.000899:0.012096 154.223053:0.009427 154.947078:0.027095 156.138694:0.015627 156.374250:0.010048 159.044188:2.398061 160.047487:0.123842 160.060572:0.008295 161.059977:0.025974 163.039019:0.005330 163.274157:0.012072 164.920635:0.461101 164.927699:0.008901 164.937275:0.009980 165.054910:0.025238 166.572615:0.015434 166.775268:0.012043 166.916615:0.008224 167.070402:10.407814 167.503450:0.013489 168.073754:0.928916 169.302398:0.004636 172.112391:0.064212 172.143465:0.015383 172.161398:0.007636 172.657370:0.015122 173.131364:0.014122 173.219037:0.006092 174.127752:0.020098 174.515983:0.015981 175.039141:0.758157 176.042575:0.284895 177.054703:22.853309 178.058011:2.346279 179.022363:0.062843 179.061261:0.049309 179.070189:0.569945 180.485662:0.004532 180.894626:0.018401 181.085901:0.040992 181.979498:0.006989 185.099048:0.004432 187.160457:0.012329 187.234548:0.007991 192.564552:0.013458 193.049621:0.470678 194.052948:0.106602 194.924833:0.063218 195.065291:15.646755 196.068635:1.596555 197.081035:0.185211 197.508832:0.016087 204.138076:0.016404 207.098226:0.009205 211.289000:0.005812 212.935366:0.050387 213.075752:0.118430 214.167382:0.216331 214.178642:0.499870 214.187593:0.450921 214.201742:0.067560 214.409656:0.015043 215.091403:0.006763 216.291565:0.014722 219.174746:0.054779 221.171853:0.016303 221.810817:0.014035 221.839079:0.005869 222.899375:0.019856 223.960858:0.006438 227.232766:0.007194 229.895601:0.005117 231.360395:0.004681 240.909208:0.157194 241.153223:0.006476 245.151004:0.018434 246.556854:0.016505 247.092673:0.148676 247.906428:0.044129 248.170592:0.016670 250.178029:0.061182 254.928021:0.186113 256.815458:0.019165 261.074696:0.007663 262.177955:0.552425 266.292422:0.007502 266.575776:0.006438 268.263440:0.291721 270.809448:0.005168 270.938585:0.006288 271.190432:0.006521 272.938338:0.021743 274.176126:0.011762 274.514761:0.006832 274.969869:0.023288 276.193171:0.008758 281.172450:0.020439 286.739103:0.005796 286.894321:0.004785 288.921683:0.019261 290.245394:0.378206 290.881028:0.013767 291.248513:0.006163 292.980872:0.005102 294.990446:0.089010 304.092205:0.011872 305.391328:0.005802 309.005283:0.069956 309.621016:0.010105 310.234937:0.013091 311.044600:0.023038 312.472622:0.006681 312.839280:0.005778 313.973191:0.008224 314.843323:0.008572 315.100292:0.094005 316.901668:0.011747 317.841036:0.106163 318.828882:0.018953 319.836588:1.231555 325.228089:0.018017 327.825290:0.006630 328.832272:0.005098 329.991262:0.007262 331.153401:0.004945 334.843966:0.170654 335.303649:0.818968 335.850605:0.087183 336.839096:1.591119 336.921924:0.005387 337.847030:1.000408 340.918806:0.005749 342.338997:0.008899 345.275614:0.015735 345.420648:0.005223 348.700297:0.014694 349.183433:0.334921 350.947085:0.094555 352.216672:0.005856 354.849519:0.427489 355.011394:0.180822 357.009230:0.027999 358.844115:0.510832 359.217607:0.009194 360.838803:4.023093 361.147138:0.015979 361.841053:0.408061 367.477508:0.005584 369.424854:0.006004 369.836486:0.523268 373.322946:0.017952 374.183577:0.025866 375.180468:0.523084 376.853715:0.058384 378.849350:1.812134 379.851774:0.062083 387.847534:0.176413 390.181427:0.093877 390.226684:0.007245 390.254780:1.081757 390.297857:0.690148 390.336412:0.007223 391.097822:0.007860 391.157842:0.666660 391.193726:2.480531 391.230678:0.233501 391.250842:0.293548 391.300266:0.252835 391.331746:0.152827 392.165943:0.007656 392.195361:0.738046 392.240773:0.108483 392.282992:0.054635 392.311276:0.875601 392.333132:1.127720 392.867022:0.014099 393.115288:0.755684 393.209321:100.000000 393.334690:0.056044 394.117161:0.013418 394.213073:11.163157 394.255401:0.005441 394.304780:0.022087 394.328876:1.041726 407.631410:0.013020
+VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004772,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+NH4,Thermo Q Exactive HF,45,50.219187:0.035615 50.403890:0.053475 50.405575:0.050403 50.864766:0.052422 51.353177:0.019236 51.967824:0.040676 52.238972:0.031358 52.660526:0.019986 53.281696:0.072546 53.304135:0.048937 53.307033:0.039956 53.495506:0.042696 54.221948:0.067713 54.355964:0.064455 55.018602:0.075631 55.055032:0.136113 55.139853:0.067291 55.501454:0.101193 57.034298:0.151200 57.070673:1.115161 57.072138:0.028230 57.103128:0.048932 57.409716:0.019854 58.302592:0.077607 58.939505:0.024230 59.464078:0.054385 59.993205:0.076867 60.048520:0.049012 60.244311:0.056869 60.318842:0.061918 60.875071:0.026319 60.981260:0.056665 61.029108:0.058400 61.699373:0.027472 62.019388:0.032783 62.106383:0.067115 62.312551:0.027556 62.982555:0.156381 63.469862:0.040314 63.855475:0.037596 63.862641:0.027372 64.637973:0.047013 64.769096:0.078826 65.135506:0.067607 65.667132:0.024375 66.215372:0.021608 67.054883:0.185828 67.408705:0.025102 67.556513:0.038090 67.972921:0.069961 68.244230:0.025529 68.367924:0.069060 68.954125:0.035206 69.017145:0.040260 69.034262:0.663177 69.070591:1.123556 69.510457:0.026079 69.729143:0.069596 70.033671:0.029271 70.059531:0.024139 70.247607:0.057089 70.831222:0.052335 70.856249:0.075323 71.013632:0.078293 71.086154:0.186476 71.211726:0.064909 71.552987:0.064184 71.722601:0.052455 72.739687:0.045486 72.868811:0.026126 74.736711:0.030851 76.790178:0.023801 78.110214:0.023834 78.183344:0.039147 79.021841:0.106560 79.054892:2.413609 79.388932:0.073536 79.653878:0.075091 80.694217:0.070324 81.019190:0.024026 81.034128:0.364056 81.070556:6.048061 82.073743:0.026693 83.049606:0.023341 83.086193:0.066340 84.421276:0.077317 85.029006:5.270828 85.065395:0.028743 86.853000:0.034834 87.044705:0.094113 89.060418:0.137261 89.412354:0.048108 89.433293:0.029195 89.562452:0.057974 89.802149:0.040385 90.194894:0.026139 90.406444:0.073222 91.039613:0.092034 91.054801:2.167844 91.142539:0.068858 91.338419:0.049196 91.421590:0.032442 91.881936:0.067306 91.977600:0.053607 92.057946:0.068198 92.426162:0.028192 92.653535:0.053297 92.742999:0.048323 93.070450:6.887258 93.281360:0.024288 93.992478:0.029191 95.049705:0.240616 95.086029:0.514656 96.415321:0.042215 96.839114:0.021037 97.028872:0.801920 97.101830:0.090245 97.917935:0.021362 98.671834:0.019865 99.008112:0.082223 99.655526:0.042980 103.054635:1.903927 103.801290:0.020430 103.996295:0.032347 104.343977:0.031571 104.992694:1.239272 105.070382:5.388988 105.073861:0.099530 105.622115:0.024459 105.773499:0.061244 107.049529:0.900833 107.085972:0.159275 108.837515:0.058178 109.065188:0.388001 109.377173:0.026586 110.220297:0.074244 111.091534:0.025271 112.335126:0.026280 113.059977:0.030040 113.197604:0.029809 117.069938:0.040675 117.487307:0.053994 118.666011:0.034027 118.847573:0.066208 118.886169:0.062115 119.049381:0.798458 120.228101:0.024655 120.695142:0.025260 121.065053:52.304084 121.101305:0.151194 122.068360:3.676657 123.080670:0.169854 124.360504:0.061384 124.806147:0.058673 125.756368:0.067075 126.008125:0.027180 126.052568:0.102959 126.195202:0.047269 126.957574:0.030121 127.039212:0.385628 129.012840:0.052388 131.049285:2.563770 132.053064:0.066754 133.064878:0.762054 133.101218:0.031542 137.059428:0.107084 138.768673:0.058174 139.945171:0.022702 140.467429:0.055297 141.394535:0.028068 142.287099:0.058439 142.768166:0.027707 146.406164:0.031457 147.044142:1.050294 148.047359:0.033641 148.176540:0.023232 148.470448:0.078416 149.023394:1.071130 149.059855:100.000000 149.190900:0.029824 150.027231:0.074179 150.063119:9.146777 151.075345:0.166731 152.837221:0.059050 154.333670:0.038879 154.946843:0.027731 157.116503:0.027037 158.632181:0.055419 158.903514:0.024950 159.044139:5.371843 159.629366:0.053529 160.047504:0.091307 160.060252:0.119664 160.445842:0.024868 160.900043:0.058747 161.862200:0.078590 162.045677:0.058737 162.912981:0.022410 163.015852:0.048741 163.951652:0.052117 164.920637:0.804990 166.202922:0.056568 167.013625:0.040948 167.070400:12.302871 168.073638:0.222099 169.368147:0.031102 171.198861:0.053210 171.835498:0.030389 172.111857:0.430027 172.956563:0.029301 173.488753:0.023435 175.015117:0.056671 175.038983:1.191575 176.042110:0.068575 176.428652:0.065192 177.054687:32.046655 178.057985:2.932924 178.195407:0.059130 179.022367:0.090386 179.070211:0.499846 179.248153:0.061305 180.201027:0.075712 183.873449:0.077742 183.964138:0.062472 187.099920:0.071928 193.050677:0.054776 194.267577:0.089211 194.924859:0.434943 195.065315:8.558975 196.068729:0.593563 198.372920:0.071230 203.042643:0.075808 203.634232:0.034727 204.385076:0.031747 207.515010:0.087799 208.770623:0.069123 212.935518:0.174199 214.160356:0.081664 214.165495:0.185104 214.177934:2.338405 214.183632:2.004241 214.940938:0.035942 215.908610:0.090720 216.665941:0.023043 216.793307:0.026610 219.174257:0.036064 219.446441:0.025780 219.512828:0.082543 221.113284:0.027855 221.239530:0.021210 221.401929:0.070327 222.669026:0.035468 222.898513:0.668243 226.410526:0.068115 230.185273:0.050677 230.700597:0.055090 235.581929:0.031249 237.034647:0.030698 240.909276:2.837717 242.483943:0.092441 246.970789:0.042064 250.142477:0.029862 250.513464:0.025500 251.098352:0.034037 252.037987:0.028384 255.454480:0.085278 256.170320:0.058847 257.651588:0.047722 257.825266:0.055062 258.807348:0.027336 260.432902:0.056541 262.178154:0.059748 268.263439:0.540243 269.733806:0.072630 273.351503:0.040682 274.970836:0.027613 278.200437:0.033677 279.074557:0.032834 279.126455:0.024167 279.553382:0.019703 282.309501:0.035016 283.047229:0.062729 288.920733:0.028012 295.920735:0.049880 297.099582:0.074419 304.639964:0.028000 306.932174:0.023567 308.376348:0.084509 309.357506:0.066748 310.850678:0.037587 311.829315:0.033074 312.839009:0.563754 317.840549:0.298019 319.836366:5.109330 320.839019:0.105981 327.825052:0.538164 328.632150:0.036383 328.834217:0.027641 332.400357:0.027939 336.839181:2.318803 337.846846:4.067584 338.844417:0.041476 341.093844:0.024409 344.827663:0.089026 349.183304:0.464497 354.849602:0.128565 360.838794:1.717092 362.298502:0.068820 363.198960:0.031834 364.387730:0.082832 367.842311:0.043720 369.836640:2.286766 375.179949:0.300596 375.586431:0.059739 378.049034:0.031251 378.848916:0.381947 387.847316:0.650265 390.254052:0.454104 391.193947:0.787586 391.229102:0.229624 392.194977:0.094372 392.331189:0.425838 393.209234:97.049725 394.213169:10.997233 401.634864:0.087330 404.450796:0.049664 406.595973:0.031649 407.957759:0.022566
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289.054408:0.066883 289.141890:0.017125 291.344982:0.030532 292.005424:0.021400 298.917013:0.109838 300.895693:0.079386 303.625255:0.023614 304.390454:0.022561 309.153116:0.028771 309.820862:0.044423 311.168772:0.026199 312.003854:0.018367 312.170882:0.028238 337.183429:0.016143 338.022350:0.029378 342.868772:0.016829 342.962051:0.064106 345.368151:0.036152 364.343700:0.019476 370.793868:0.027413 372.061941:0.018111 376.553722:0.025230 379.748082:0.031845 381.696889:0.025008 386.356340:0.032556 400.291999:0.025033 407.061422:0.015129 412.917847:0.018043 417.254447:0.022689
\ No newline at end of file
diff --git a/tools/ipapy2/test-data/MS1_annotations.csv b/tools/ipapy2/test-data/MS1_annotations.csv
new file mode 100644
index 00000000..b30dcb27
--- /dev/null
+++ b/tools/ipapy2/test-data/MS1_annotations.csv
@@ -0,0 +1,158 @@
+id,name,formula,adduct,m/z,charge,RT range,ppm,isotope pattern score,fragmentation pattern score,prior,post,peak_id
+C00148,L-Proline,C5H10NO2,M+H,116.07060453364,1,35;55,-0.5232473824191379,,,0.3180838666706876,,1
+C00763,D-Proline,C5H10NO2,M+H,116.07060453364,1,,-0.5232473824191379,,,0.3180838666706876,,1
+C18170,3-Acetamidopropanal,C5H10NO2,M+H,116.07060453364,1,500;560,-0.5232473824191379,,,0.3180838666706876,,1
+Unknown,Unknown,,,,,,3.0,,,0.04574839998793704,,1
+C00148,L-Proline,C10H19N2O4,2M+H,231.13393306728,1,35;55,-1.1247473555160623,,,0.3145378636708285,,501
+C00763,D-Proline,C10H19N2O4,2M+H,231.13393306728,1,,-1.1247473555160623,,,0.3145378636708285,,501
+C18170,3-Acetamidopropanal,C10H19N2O4,2M+H,231.13393306728,1,500;560,-1.1247473555160623,,,0.3145378636708285,,501
+Unknown,Unknown,,,,,,3.0,,,0.05638640898751447,,501
+Unknown,Unknown,,,,,,3.0,,,1,1,2
+Unknown,Unknown,,,,,,3.0,,,1,1,2407
+C00183,L-Valine,C5H12NO2,M+H,118.0862545981,1,40;70,-2.171278112469359,,,0.10654352762185178,,3
+C00431,5-Aminopentanoate,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,,0.10654352762185178,,3
+C00719,Betaine,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,,0.10654352762185178,,3
+C01799,D-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,,0.10654352762185178,,3
+C01826,L-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,,0.10654352762185178,,3
+C03571,2-Amino-2-methylbutanoate,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,,0.10654352762185178,,3
+C06417,D-Valine,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,,0.10654352762185178,,3
+C07457,Amyl nitrite,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,,0.10654352762185178,,3
+C15987,4-Methylaminobutyrate,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,,0.10654352762185178,,3
+Unknown,Unknown,,,,,,3.0,,,0.0411082514033339,,3
+Unknown,Unknown,,,,,,3.0,,,1,1,2015
+C00079,L-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,120;160,-1.2505435832647704,,,0.45629284154229943,,4
+C02265,D-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,,-1.2505435832647704,,,0.45629284154229943,,4
+Unknown,Unknown,,,,,,3.0,,,0.08741431691540112,,4
+C00079,L-Phenylalanine,C18H23N2O4,2M+H,331.16523319619995,1,120;160,-0.9418144439136233,,,0.2401062666341187,,999
+C02265,D-Phenylalanine,C18H23N2O4,2M+H,331.16523319619995,1,,-0.9418144439136233,,,0.2401062666341187,,999
+C03263,Coproporphyrinogen III,C36H46N4O8,M+2H,331.16523319619995,2,,-0.9418144439136233,,,0.2401062666341187,,999
+C05768,Coproporphyrinogen I,C36H46N4O8,M+2H,331.16523319619995,2,,-0.9418144439136233,,,0.2401062666341187,,999
+Unknown,Unknown,,,,,,3.0,,,0.039574933463525246,,999
+Unknown,Unknown,,,,,,3.0,,,1,1,2582
+Unknown,Unknown,,,,,,3.0,,,1,1,2954
+C01957,Secologanate,C16H24O10,M+2H,188.06792445238,2,,-0.7441586885047832,,,0.20278817257702714,0.19886533035876497,4398
+C09800,Swertiamarin,C16H24O10,M+2H,188.06792445238,2,,-0.7441586885047832,,,0.20278817257702714,0.19886533035876497,4398
+C11673,Geniposidic acid,C16H24O10,M+2H,188.06792445238,2,,-0.7441586885047832,,,0.20278817257702714,0.19886533035876497,4398
+C16963,Gardoside,C16H24O10,M+2H,188.06792445238,2,,-0.7441586885047832,,,0.20278817257702714,0.19886533035876497,4398
+C00079,L-Phenylalanine,C9H11NNaO2,M+Na,188.06819659809997,1,120;160,-2.1912163111045255,,,0.07890449705205307,0.09672265814151781,4398
+C02265,D-Phenylalanine,C9H11NNaO2,M+Na,188.06819659809997,1,,-2.1912163111045255,,,0.07890449705205307,0.07737812651321427,4398
+Unknown,Unknown,,,,,,3.0,,,0.031038315587785262,0.03043789391020809,4398
+C00123,L-Leucine,C6H14NO2,M+H,132.10190466256,1,70;110,-1.2116597442118062,,,0.08938513749355873,,5
+C00407,L-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
+C01570,D-Leucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
+C01933,L-Norleucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
+C02378,6-Aminohexanoate,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
+C02486,(3R)-beta-Leucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
+C06418,D-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
+C08263,beta-Alaninebetaine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
+C16647,"N,N-Diethylglycine",C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
+C21092,D-allo-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
+C21096,L-allo-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5
+Unknown,Unknown,,,,,,3.0,,,0.016763487570854132,,5
+Unknown,Unknown,,,,,,3.0,,,1,1,2169
+C00123,L-Leucine,C12H27N2O4,2M+H,263.19653332512,1,70;110,-0.6839950273744673,,,0.08968478708873068,0.10964755446662842,2262
+C00407,L-Isoleucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
+C01570,D-Leucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
+C01933,L-Norleucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
+C02378,6-Aminohexanoate,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
+C02486,(3R)-beta-Leucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
+C06418,D-Isoleucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
+C08263,beta-Alaninebetaine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
+C16647,"N,N-Diethylglycine",C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
+C21092,D-allo-Isoleucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
+C21096,L-allo-Isoleucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262
+Unknown,Unknown,,,,,,3.0,,,0.01346734202396253,0.013172009800343899,2262
+C01877,4-Oxoproline,C5H8NO3,M+H,130.04986908874997,1,,-1.0894955217565612,,,0.10897775351467592,,6
+C01879,5-Oxoproline,C5H8NO3,M+H,130.04986908874997,1,50;90,-1.0894955217565612,,,0.10897775351467592,,6
+C02237,5-Oxo-D-proline,C5H8NO3,M+H,130.04986908874997,1,,-1.0894955217565612,,,0.10897775351467592,,6
+C04281,L-1-Pyrroline-3-hydroxy-5-carboxylate,C5H8NO3,M+H,130.04986908874997,1,,-1.0894955217565612,,,0.10897775351467592,,6
+C04282,1-Pyrroline-4-hydroxy-2-carboxylate,C5H8NO3,M+H,130.04986908874997,1,,-1.0894955217565612,,,0.10897775351467592,,6
+C05131,(1-Ribosylimidazole)-4-acetate,C10H16N2O6,M+2H,130.04986908874997,2,,-1.0894955217565612,,,0.10897775351467592,,6
+C16744,Spongothymidine,C10H16N2O6,M+2H,130.04986908874997,2,,-1.0894955217565612,,,0.10897775351467592,,6
+C22140,L-gamma-Glutamyl-(3R)-L-beta-ethynylserine,C10H16N2O6,M+2H,130.04986908874997,2,,-1.0894955217565612,,,0.10897775351467592,,6
+C22141,L-beta-Ethynylserine,C5H8NO3,M+H,130.04986908874997,1,,-1.0894955217565612,,,0.10897775351467592,,6
+Unknown,Unknown,,,,,,3.0,,,0.019200218367916987,,6
+C01877,4-Oxoproline,C10H15N2O6,2M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33
+C01879,5-Oxoproline,C10H15N2O6,2M+H,259.09246217749995,1,50;90,-0.5572431507691273,,,0.10934932622184204,,33
+C02237,5-Oxo-D-proline,C10H15N2O6,2M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33
+C04281,L-1-Pyrroline-3-hydroxy-5-carboxylate,C10H15N2O6,2M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33
+C04282,1-Pyrroline-4-hydroxy-2-carboxylate,C10H15N2O6,2M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33
+C05131,(1-Ribosylimidazole)-4-acetate,C10H15N2O6,M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33
+C16744,Spongothymidine,C10H15N2O6,M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33
+C22140,L-gamma-Glutamyl-(3R)-L-beta-ethynylserine,C10H15N2O6,M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33
+C22141,L-beta-Ethynylserine,C10H15N2O6,2M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33
+Unknown,Unknown,,,,,,3.0,,,0.01585606400342151,,33
+C00183,L-Valine,C5H12NO2,M+H,118.0862545981,1,40;70,-1.4319880038362247,,,0.10853687713038368,,8
+C00431,5-Aminopentanoate,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,,0.10853687713038368,,8
+C00719,Betaine,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,,0.10853687713038368,,8
+C01799,D-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,,0.10853687713038368,,8
+C01826,L-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,,0.10853687713038368,,8
+C03571,2-Amino-2-methylbutanoate,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,,0.10853687713038368,,8
+C06417,D-Valine,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,,0.10853687713038368,,8
+C07457,Amyl nitrite,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,,0.10853687713038368,,8
+C15987,4-Methylaminobutyrate,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,,0.10853687713038368,,8
+Unknown,Unknown,,,,,,3.0,,,0.02316810582654676,,8
+Unknown,Unknown,,,,,,3.0,,,1,1,3044
+C08307,Hordatine A,C28H40N8O4,M+2H,276.15807686923,2,,-0.6031662439992381,,,0.8001426388917695,,9
+C21776,"2-({[(4-Methoxyphenyl)methyl](methyl)amino}methyl)-2-methylpropane-1,3-diol",C14H23NNaO3,M+Na,276.15701160443,1,,3.2542920594118643,,,0.08245153058258288,,9
+Unknown,Unknown,,,,,,3.0,,,0.11740583052564758,,9
+C08307,Hordatine A,C28H39N8O4,M+H,551.3088777384601,1,,-1.0501163385127417,,,0.8525755147970528,0.8525755147970528,1330
+Unknown,Unknown,,,,,,3.0,,,0.1474244852029472,0.1474244852029472,1330
+C00082,L-Tyrosine,C9H12NO3,M+H,182.08116921767,1,50;90,-1.127066960830867,,,0.12225722517881775,,10
+C03290,L-threo-3-Phenylserine,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10
+C04368,3-Amino-3-(4-hydroxyphenyl)propanoate,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10
+C06420,D-Tyrosine,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10
+C19579,gamma-Hydroxy-3-pyridinebutanoate,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10
+C19712,N-Hydroxy-L-phenylalanine,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10
+C20807,3-Hydroxy-L-phenylalanine,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10
+C21308,(S)-beta-Tyrosine,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10
+Unknown,Unknown,,,,,,3.0,,,0.021942198569457998,,10
+C00123,L-Leucine,C6H14NO2,M+H,132.10190466256,1,70;110,-1.1934919516598708,,,0.08939961938581567,,19
+C00407,L-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
+C01570,D-Leucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
+C01933,L-Norleucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
+C02378,6-Aminohexanoate,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
+C02486,(3R)-beta-Leucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
+C06418,D-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
+C08263,beta-Alaninebetaine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
+C16647,"N,N-Diethylglycine",C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
+C21092,D-allo-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
+C21096,L-allo-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19
+Unknown,Unknown,,,,,,3.0,,,0.01660418675602744,,19
+C00763,D-Proline,C5H10NO2,M+H,116.07060453364,1,,-0.7084794667090921,,,0.31732884449735516,0.4648341180662727,90
+C00148,L-Proline,C5H10NO2,M+H,116.07060453364,1,35;55,-0.7084794667090921,,,0.31732884449735516,0.23241705903313634,90
+C18170,3-Acetamidopropanal,C5H10NO2,M+H,116.07060453364,1,500;560,-0.7084794667090921,,,0.31732884449735516,0.23241705903313634,90
+Unknown,Unknown,,,,,,3.0,,,0.048013466507934414,0.07033176386745463,90
+C00183,L-Valine,C5H12NO2,M+H,118.0862545981,1,40;70,-1.168621195337573,,,0.10889306818646385,0.13250900714547656,598
+C00431,5-Aminopentanoate,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,,0.10889306818646385,0.10600720571638125,598
+C00719,Betaine,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,,0.10889306818646385,0.10600720571638125,598
+C01799,D-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,,0.10889306818646385,0.10600720571638125,598
+C01826,L-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,,0.10889306818646385,0.10600720571638125,598
+C03571,2-Amino-2-methylbutanoate,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,,0.10889306818646385,0.10600720571638125,598
+C06417,D-Valine,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,,0.10889306818646385,0.10600720571638125,598
+C07457,Amyl nitrite,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,,0.10889306818646385,0.10600720571638125,598
+C15987,4-Methylaminobutyrate,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,,0.10889306818646385,0.10600720571638125,598
+Unknown,Unknown,,,,,,3.0,,,0.019962386321825242,0.01943334712347334,598
+C00763,D-Proline,C5H10NO2,M+H,116.07060453364,1,,-0.6585098810914435,,,0.31755854037471093,0.4653271513560653,992
+C00148,L-Proline,C5H10NO2,M+H,116.07060453364,1,35;55,-0.6585098810914435,,,0.31755854037471093,0.23266357567803264,992
+C18170,3-Acetamidopropanal,C5H10NO2,M+H,116.07060453364,1,500;560,-0.6585098810914435,,,0.31755854037471093,0.23266357567803264,992
+Unknown,Unknown,,,,,,3.0,,,0.04732437887586711,0.06934569728786952,992
+Unknown,Unknown,,,,,,3.0,,,1,1,2759
+C02265,D-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,,-0.8260653495714844,,,0.46350041197047365,0.6033199300299021,3460
+C00079,L-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,120;160,-0.8260653495714844,,,0.46350041197047365,0.30165996501495107,3460
+Unknown,Unknown,,,,,,3.0,,,0.07299917605905273,0.09502010495514683,3460
+C02265,D-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,,-0.9440763195286457,,,0.46189826833360753,0.6006082157298959,3512
+C00079,L-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,120;160,-0.9440763195286457,,,0.46189826833360753,0.30030410786494793,3512
+Unknown,Unknown,,,,,,3.0,,,0.07620346333278501,0.09908767640515627,3512
+C00082,L-Tyrosine,C18H23N2O6,2M+H,363.15506243534,1,50;90,-0.7813063051271507,,,0.12262419566264932,0.1487210449495498,3849
+C03290,L-threo-3-Phenylserine,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963984,3849
+C04368,3-Amino-3-(4-hydroxyphenyl)propanoate,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963984,3849
+C06420,D-Tyrosine,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963984,3849
+C19579,gamma-Hydroxy-3-pyridinebutanoate,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963984,3849
+C19712,N-Hydroxy-L-phenylalanine,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963984,3849
+C20807,3-Hydroxy-L-phenylalanine,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963984,3849
+C21308,(S)-beta-Tyrosine,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963984,3849
+Unknown,Unknown,,,,,,3.0,,,0.019006434698805603,0.018441103332971248,3849
+C02265,D-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,,-1.104836161281323,,,0.45924063672251225,0.5961224674898229,3897
+C00079,L-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,120;160,-1.104836161281323,,,0.45924063672251225,0.29806123374491145,3897
+Unknown,Unknown,,,,,,3.0,,,0.08151872655497557,0.10581629876526565,3897
diff --git a/tools/ipapy2/test-data/MS2_table.csv b/tools/ipapy2/test-data/MS2_table.csv
new file mode 100644
index 00000000..4d59114b
--- /dev/null
+++ b/tools/ipapy2/test-data/MS2_table.csv
@@ -0,0 +1,14 @@
+id,spectrum,ev
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+1,51.3066132836457:0.884272376680125 59.9653224110774:0.166663227329473 70.0660655040174:10 70.0850069390593:1.00611899777559 78.0933845254339:0.481097166243338 93.0520161150226:0.029649090172798 110.270322106491:1.0921492738387 115.999010107813:0.989974707817183 116.027792798298:0.251273484648731 116.070742032373:100 117.073847213981:1.49470646616115 123.482225727083:0.380234131070709,15
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267.174743309758:0.982423198808772 268.143467397255:0.350443682594747 268.177480861444:0.977417612081246 269.189832543572:42.4262250561634 269.502950985191:0.131943587148066 270.193146347964:9.40146110725397 271.169408509102:2.67852052383876 271.246065956847:1.08749171284156 273.184277161744:0.399676640330587 273.220613069964:0.283877765949673 274.97002641631:0.0289175225153029 276.909786016267:0.900125946582346 279.173697860577:6.30471804012134 280.177931533478:0.684923539980046 282.817991253003:0.0276541807474486 283.168910644151:0.598046041397736 285.204021312885:1.10403140934747 286.187788062307:0.0313416641866809 287.200782658032:0.493574362523094 297.184035118814:27.5798253910538 298.188680872316:5.98948911802382 299.191515189158:0.726664400453241 301.178904401273:0.744859065391576 303.141082627213:0.913833429299177 304.978626498803:0.234843634597634 314.2086119686:1.55701580032134 314.872913729283:1.83311804232856 315.195363338946:9.65326836045561 315.438668636781:0.895363149747874 316.198604507219:2.0438517653717 316.225392232958:0.0858528123626529 316.263124050379:0.60352001092979 317.283893395218:0.161470558595664 323.414992738022:2.19874610356939 327.647774018751:0.944718209920343 331.208683302558:1.60167835390214 332.187347841191:0.200437737894884 332.218868989175:5.54391414002642 332.256889668477:0.541218605014833 332.295891066681:0.830124696156177 332.331289756333:5.79196165763617 333.115262909726:1.18288989721991 333.186033605622:4.74093824894412 333.223861064453:0.430324137659868 333.245103661716:1.32233452040152 333.333959798719:0.574220911532656 334.194553065249:0.586944963562026 334.23560818811:6.5727527554243 334.312377470243:0.382039590606061 334.335824302158:0.48332745855737 335.147747255185:0.0319194199308941 335.167032178466:2.28950301389653 335.188557685502:0.611641363720875 335.21869552541:0.323436300037653 335.23866664578:2.03257037462065 344.810731391444:0.346666792987931,35
\ No newline at end of file
diff --git a/tools/ipapy2/test-data/adducts.csv b/tools/ipapy2/test-data/adducts.csv
new file mode 100644
index 00000000..f91f610c
--- /dev/null
+++ b/tools/ipapy2/test-data/adducts.csv
@@ -0,0 +1,64 @@
+name,calc,Charge,Mult,Mass,Ion_mode,Formula_add,Formula_ded,Multi
+M+H,M+1.007276,1,1,1.007276,positive,H1,FALSE,1
+M+NH4,M+18.033823,1,1,18.033823,positive,N1H4,FALSE,1
+M+Na,M+22.989218,1,1,22.989218,positive,Na1,FALSE,1
+M+K,M+38.963158,1,1,38.963158,positive,K1,FALSE,1
+M+,M-0.00054858,1,1,-0.00054858,positive,FALSE,FALSE,1
+M-H,M-1.007276,-1,1,-1.007276,negative,FALSE,H1,1
+M-2H,M/2-1.007276,-2,1,-1.007276,negative,FALSE,H2,1
+M-3H,M/3-1.007276,-3,1,-1.007276,negative,FALSE,H3,1
+M+FA-H,M+44.998201,-1,1,44.998201,negative,C1O2H2,H1,1
+M+Hac-H,M+59.013851,-1,1,59.013851,negative,C2O2H4,H1,1
+M-,M+0.00054858,-1,1,0.00054858,negative,FALSE,FALSE,1
+M+3H,M/3+1.007276,3,1,1.007276,positive,H3,FALSE,1
+M+2H+Na,M/3+8.334590,3,1,8.33459,positive,H2Na1,FALSE,1
+M+H+2Na,M/3+15.7661904,3,1,15.76619,positive,H1Na2,FALSE,1
+M+3Na,M/3+22.989218,3,1,22.989218,positive,Na3,FALSE,1
+M+2H,M/2+1.007276,2,1,1.007276,positive,H2,FALSE,1
+M+H+NH4,M/2+9.520550,2,1,9.52055,positive,H1N1H4,FALSE,1
+M+H+Na,M/2+11.998247,2,1,11.998247,positive,H1Na1,FALSE,1
+M+H+K,M/2+19.985217,2,1,19.985217,positive,H1K1,FALSE,1
+M+ACN+2H,M/2+21.520550,2,1,21.52055,positive,C2H5N1,FALSE,1
+M+2Na,M/2+22.989218,2,1,22.989218,positive,Na2,FALSE,1
+M+2ACN+2H,M/2+42.033823,2,1,42.033823,positive,C4H8N2,FALSE,1
+M+3ACN+2H,M/2+62.547097,2,1,62.547097,positive,C6H11N3,FALSE,1
+M+CH3OH+H,M+33.033489,1,1,33.033489,positive,C1H5O1,FALSE,1
+M+ACN+H,M+42.033823,1,1,42.033823,positive,C2H4N1,FALSE,1
+M+2Na-H,M+44.971160,1,1,44.97116,positive,Na2,H1,1
+M+IsoProp+H,M+61.06534,1,1,61.06534,positive,C3H9O1,FALSE,1
+M+ACN+Na,M+64.015765,1,1,64.015765,positive,C2H3N1Na1,FALSE,1
+M+2K-H,M+76.919040,1,1,76.91904,positive,K2,H1,1
+M+DMSO+H,M+79.02122,1,1,79.02122,positive,C2H7S1O1,FALSE,1
+M+2ACN+H,M+83.060370,1,1,83.06037,positive,C4H7N2,FALSE,1
+M+IsoProp+Na+H,M+84.05511,1,1,84.05511,positive,C3H9O1Na1,FALSE,1
+2M+H,2M+1.007276,1,2,1.007276,positive,H1,FALSE,2
+2M+NH4,2M+18.033823,1,2,18.033823,positive,N1H4,FALSE,2
+2M+Na,2M+22.989218,1,2,22.989218,positive,Na1,FALSE,2
+2M+3H2O+2H,M+28.02312,1,2,28.02312,positive,H8O6,FALSE,2
+2M+K,2M+38.963158,1,2,38.963158,positive,K1,FALSE,2
+2M+ACN+H,2M+42.033823,1,2,42.033823,positive,C2H4N1,FALSE,2
+2M+ACN+Na,2M+64.015765,1,2,64.015765,positive,C2H3N1Na1,FALSE,2
+M-H2O-H,M-19.01839,-1,1,-19.01839,negative,FALSE,H3O1,1
+M+Na-2H,M+20.974666,-1,1,20.974666,negative,Na1,H2,1
+M+Cl,M+34.969402,-1,1,34.969402,negative,Cl1,FALSE,1
+M+K-2H,M+36.948606,-1,1,36.948606,negative,K1,H2,1
+M+Br,M+78.918885,-1,1,78.918885,negative,Br1,FALSE,1
+M+TFA-H,M+112.985586,-1,1,112.985586,negative,C2F3O2H1,H1,1
+2M-H,2M-1.007276,-1,2,-1.007276,negative,FALSE,H1,2
+2M+FA-H,2M+44.998201,-1,2,44.998201,negative,C1O2H2,H1,2
+2M+Hac-H,2M+59.013851,-1,2,59.013851,negative,C2O2H4,H1,2
+3M-H,3M-1.007276,-1,3,-1.007276,negative,FALSE,H1,3
+M-H2O+H,M-19.01839,1,1,-17.003838,positive,FALSE,H1O1,1
+M-NH3+H,M-16.019273,1,1,-16.019273,positive,H1,N1H3,1
+M+CH2+H,M+15.022926,1,1,15.022926,positive,C1H3,FALSE,1
+M-CH3+H,M-14.016199,1,1,-14.016199,positive,H1,C1H3,1
+M-CH2+H,M-13.008374,1,1,-13.008374,positive,H1,C1H2,1
+M+CHN+H,M+28.018175,1,1,28.018175,positive,C1H2N1,FALSE,1
+M-CHN+H,M-26.003623,1,1,-26.003623,positive,H1,C1H1N1,1
+M-COCH2+H,M-41.003289,-1,1,-41.003289,positive,H1,C2H2O1,1
+M+COCH2+H,M+43.017841,1,1,43.017841,positive,C2H3O1,FALSE,1
+M+CH3+H,M+16.030751,1,1,16.030751,positive,C1H4,FALSE,1
+M+CH3OH+H,M+33.033489,1,1,33.033489,positive,C1H5O1,FALSE,1
+M+CH2O2-H,M+44.998201,-1,1,44.998201,negative,C1H2O2,H1,1
+M+C2H4O2-H,M+59.013851,-1,1,59.013851,negative,C2H4O2,H1,1
+M+CF3CO2H-H,M+112.985586,-1,1,112.985586,negative,C2F3O2H1,H1,1
\ No newline at end of file
diff --git a/tools/ipapy2/test-data/all_adducts.csv b/tools/ipapy2/test-data/all_adducts.csv
new file mode 100644
index 00000000..0a2c12b4
--- /dev/null
+++ b/tools/ipapy2/test-data/all_adducts.csv
@@ -0,0 +1,213 @@
+id,name,adduct,formula,charge,m/z,RT,pk,MS2
+C00079,L-Phenylalanine,M+H,C9H12NO2,1,166.08625459809997,120;160,1,UA005501_1
+C00079,L-Phenylalanine,M+Na,C9H11NNaO2,1,188.06819659809997,120;160,1,UA005501_1
+C00079,L-Phenylalanine,M+2H,C9H13NO2,2,83.54676529905,120;160,1,UA005501_1
+C00079,L-Phenylalanine,2M+H,C18H23N2O4,1,331.16523319619995,120;160,1,UA005501_1
+C00082,L-Tyrosine,M+H,C9H12NO3,1,182.08116921766998,50;90,1,UA005601_1
+C00082,L-Tyrosine,M+Na,C9H11NNaO3,1,204.06311121766998,50;90,1,UA005601_1
+C00082,L-Tyrosine,M+2H,C9H13NO3,2,91.544222608835,50;90,1,UA005601_1
+C00082,L-Tyrosine,2M+H,C18H23N2O6,1,363.15506243533997,50;90,1,UA005601_1
+C00114,Choline,M+H,C5H15NO,1,105.11481507522001,,1,
+C00114,Choline,M+Na,C5H14NNaO,1,127.09675707522001,,1,
+C00114,Choline,M+2H,C5H16NO,2,53.06104553761,,1,
+C00114,Choline,2M+H,C10H29N2O2,1,209.22235415044,,1,
+C00123,L-Leucine,M+H,C6H14NO2,1,132.10190466256,70;110,1,
+C00123,L-Leucine,M+Na,C6H13NNaO2,1,154.08384666256,70;110,1,
+C00123,L-Leucine,M+2H,C6H15NO2,2,66.55459033128001,70;110,1,
+C00123,L-Leucine,2M+H,C12H27N2O4,1,263.19653332512,70;110,1,
+C00148,L-Proline,M+H,C5H10NO2,1,116.07060453364001,35;55,1,EMBL-MCF_specxxxxx_7
+C00148,L-Proline,M+Na,C5H9NNaO2,1,138.05254653364,35;55,1,EMBL-MCF_specxxxxx_7
+C00148,L-Proline,M+2H,C5H11NO2,2,58.53894026682,35;55,1,EMBL-MCF_specxxxxx_7
+C00148,L-Proline,2M+H,C10H19N2O4,1,231.13393306728,35;55,1,EMBL-MCF_specxxxxx_7
+C00183,L-Valine,M+H,C5H12NO2,1,118.0862545981,40;70,1,EMBL-MCF_specxxxxxx_11
+C00183,L-Valine,M+Na,C5H11NNaO2,1,140.0681965981,40;70,1,EMBL-MCF_specxxxxxx_11
+C00183,L-Valine,M+2H,C5H13NO2,2,59.546765299049994,40;70,1,EMBL-MCF_specxxxxxx_11
+C00183,L-Valine,2M+H,C10H23N2O4,1,235.16523319619998,40;70,1,EMBL-MCF_specxxxxxx_11
+C00407,L-Isoleucine,M+H,C6H14NO2,1,132.10190466256,,1,EMBL-MCF_spec3xxxxx_2
+C00407,L-Isoleucine,M+Na,C6H13NNaO2,1,154.08384666256,,1,EMBL-MCF_spec3xxxxx_2
+C00407,L-Isoleucine,M+2H,C6H15NO2,2,66.55459033128001,,1,EMBL-MCF_spec3xxxxx_2
+C00407,L-Isoleucine,2M+H,C12H27N2O4,1,263.19653332512,,1,EMBL-MCF_spec3xxxxx_2
+C00431,5-Aminopentanoate,M+H,C5H12NO2,1,118.0862545981,,1,EMBL-MCF_spec128577_1
+C00431,5-Aminopentanoate,M+Na,C5H11NNaO2,1,140.0681965981,,1,EMBL-MCF_spec128577_1
+C00431,5-Aminopentanoate,M+2H,C5H13NO2,2,59.546765299049994,,1,EMBL-MCF_spec128577_1
+C00431,5-Aminopentanoate,2M+H,C10H23N2O4,1,235.16523319619998,,1,EMBL-MCF_spec128577_1
+C00719,Betaine,M+H,C5H12NO2,1,118.0862545981,,1,EMBL-MCF_spec107xxx_1
+C00719,Betaine,M+Na,C5H11NNaO2,1,140.0681965981,,1,EMBL-MCF_spec107xxx_1
+C00719,Betaine,M+2H,C5H13NO2,2,59.546765299049994,,1,EMBL-MCF_spec107xxx_1
+C00719,Betaine,2M+H,C10H23N2O4,1,235.16523319619998,,1,EMBL-MCF_spec107xxx_1
+C00763,D-Proline,M+H,C5H10NO2,1,116.07060453364001,,1,
+C00763,D-Proline,M+Na,C5H9NNaO2,1,138.05254653364,,1,
+C00763,D-Proline,M+2H,C5H11NO2,2,58.53894026682,,1,
+C00763,D-Proline,2M+H,C10H19N2O4,1,231.13393306728,,1,
+C01570,D-Leucine,M+H,C6H14NO2,1,132.10190466256,,1,
+C01570,D-Leucine,M+Na,C6H13NNaO2,1,154.08384666256,,1,
+C01570,D-Leucine,M+2H,C6H15NO2,2,66.55459033128001,,1,
+C01570,D-Leucine,2M+H,C12H27N2O4,1,263.19653332512,,1,
+C01799,D-Norvaline,M+H,C5H12NO2,1,118.0862545981,,1,
+C01799,D-Norvaline,M+Na,C5H11NNaO2,1,140.0681965981,,1,
+C01799,D-Norvaline,M+2H,C5H13NO2,2,59.546765299049994,,1,
+C01799,D-Norvaline,2M+H,C10H23N2O4,1,235.16523319619998,,1,
+C01826,L-Norvaline,M+H,C5H12NO2,1,118.0862545981,,1,EMBL-MCF_specxxxxxx_35
+C01826,L-Norvaline,M+Na,C5H11NNaO2,1,140.0681965981,,1,EMBL-MCF_specxxxxxx_35
+C01826,L-Norvaline,M+2H,C5H13NO2,2,59.546765299049994,,1,EMBL-MCF_specxxxxxx_35
+C01826,L-Norvaline,2M+H,C10H23N2O4,1,235.16523319619998,,1,EMBL-MCF_specxxxxxx_35
+C01877,4-Oxoproline,M+H,C5H8NO3,1,130.04986908874997,,1,
+C01877,4-Oxoproline,M+Na,C5H7NNaO3,1,152.03181108874998,,1,
+C01877,4-Oxoproline,M+2H,C5H9NO3,2,65.528572544375,,1,
+C01877,4-Oxoproline,2M+H,C10H15N2O6,1,259.09246217749995,,1,
+C01879,5-Oxoproline,M+H,C5H8NO3,1,130.04986908874997,50;90,1,EMBL-MCF_spec38257_1
+C01879,5-Oxoproline,M+Na,C5H7NNaO3,1,152.03181108874998,50;90,1,EMBL-MCF_spec38257_1
+C01879,5-Oxoproline,M+2H,C5H9NO3,2,65.528572544375,50;90,1,EMBL-MCF_spec38257_1
+C01879,5-Oxoproline,2M+H,C10H15N2O6,1,259.09246217749995,50;90,1,EMBL-MCF_spec38257_1
+C01933,L-Norleucine,M+H,C6H14NO2,1,132.10190466256,,1,EMBL-MCF_spec59716_1
+C01933,L-Norleucine,M+Na,C6H13NNaO2,1,154.08384666256,,1,EMBL-MCF_spec59716_1
+C01933,L-Norleucine,M+2H,C6H15NO2,2,66.55459033128001,,1,EMBL-MCF_spec59716_1
+C01933,L-Norleucine,2M+H,C12H27N2O4,1,263.19653332512,,1,EMBL-MCF_spec59716_1
+C01957,Secologanate,M+H,C16H23O10,1,375.12857290476,,1,
+C01957,Secologanate,M+Na,C16H22NaO10,1,397.11051490476,,1,
+C01957,Secologanate,M+2H,C16H24O10,2,188.06792445238,,1,
+C01957,Secologanate,2M+H,C32H45O20,1,749.2498698095201,,1,
+C02237,5-Oxo-D-proline,M+H,C5H8NO3,1,130.04986908874997,,1,EMBL-MCF_spec36931_1
+C02237,5-Oxo-D-proline,M+Na,C5H7NNaO3,1,152.03181108874998,,1,EMBL-MCF_spec36931_1
+C02237,5-Oxo-D-proline,M+2H,C5H9NO3,2,65.528572544375,,1,EMBL-MCF_spec36931_1
+C02237,5-Oxo-D-proline,2M+H,C10H15N2O6,1,259.09246217749995,,1,EMBL-MCF_spec36931_1
+C02265,D-Phenylalanine,M+H,C9H12NO2,1,166.08625459809997,,1,
+C02265,D-Phenylalanine,M+Na,C9H11NNaO2,1,188.06819659809997,,1,
+C02265,D-Phenylalanine,M+2H,C9H13NO2,2,83.54676529905,,1,
+C02265,D-Phenylalanine,2M+H,C18H23N2O4,1,331.16523319619995,,1,
+C02378,6-Aminohexanoate,M+H,C6H14NO2,1,132.10190466256,,1,
+C02378,6-Aminohexanoate,M+Na,C6H13NNaO2,1,154.08384666256,,1,
+C02378,6-Aminohexanoate,M+2H,C6H15NO2,2,66.55459033128001,,1,
+C02378,6-Aminohexanoate,2M+H,C12H27N2O4,1,263.19653332512,,1,
+C02486,(3R)-beta-Leucine,M+H,C6H14NO2,1,132.10190466256,,1,
+C02486,(3R)-beta-Leucine,M+Na,C6H13NNaO2,1,154.08384666256,,1,
+C02486,(3R)-beta-Leucine,M+2H,C6H15NO2,2,66.55459033128001,,1,
+C02486,(3R)-beta-Leucine,2M+H,C12H27N2O4,1,263.19653332512,,1,
+C03263,Coproporphyrinogen III,M+H,C36H45N4O8,1,661.3231903924,,1,
+C03263,Coproporphyrinogen III,M+Na,C36H44N4NaO8,1,683.3051323924,,1,
+C03263,Coproporphyrinogen III,M+2H,C36H46N4O8,2,331.16523319619995,,1,
+C03263,Coproporphyrinogen III,2M+H,C72H89N8O16,1,1321.6391047847999,,1,
+C03290,L-threo-3-Phenylserine,M+H,C9H12NO3,1,182.08116921766998,,1,
+C03290,L-threo-3-Phenylserine,M+Na,C9H11NNaO3,1,204.06311121766998,,1,
+C03290,L-threo-3-Phenylserine,M+2H,C9H13NO3,2,91.544222608835,,1,
+C03290,L-threo-3-Phenylserine,2M+H,C18H23N2O6,1,363.15506243533997,,1,
+C03571,2-Amino-2-methylbutanoate,M+H,C5H12NO2,1,118.0862545981,,1,
+C03571,2-Amino-2-methylbutanoate,M+Na,C5H11NNaO2,1,140.0681965981,,1,
+C03571,2-Amino-2-methylbutanoate,M+2H,C5H13NO2,2,59.546765299049994,,1,
+C03571,2-Amino-2-methylbutanoate,2M+H,C10H23N2O4,1,235.16523319619998,,1,
+C04281,L-1-Pyrroline-3-hydroxy-5-carboxylate,M+H,C5H8NO3,1,130.04986908874997,,1,
+C04281,L-1-Pyrroline-3-hydroxy-5-carboxylate,M+Na,C5H7NNaO3,1,152.03181108874998,,1,
+C04281,L-1-Pyrroline-3-hydroxy-5-carboxylate,M+2H,C5H9NO3,2,65.528572544375,,1,
+C04281,L-1-Pyrroline-3-hydroxy-5-carboxylate,2M+H,C10H15N2O6,1,259.09246217749995,,1,
+C04282,1-Pyrroline-4-hydroxy-2-carboxylate,M+H,C5H8NO3,1,130.04986908874997,,1,
+C04282,1-Pyrroline-4-hydroxy-2-carboxylate,M+Na,C5H7NNaO3,1,152.03181108874998,,1,
+C04282,1-Pyrroline-4-hydroxy-2-carboxylate,M+2H,C5H9NO3,2,65.528572544375,,1,
+C04282,1-Pyrroline-4-hydroxy-2-carboxylate,2M+H,C10H15N2O6,1,259.09246217749995,,1,
+C04368,3-Amino-3-(4-hydroxyphenyl)propanoate,M+H,C9H12NO3,1,182.08116921766998,,1,
+C04368,3-Amino-3-(4-hydroxyphenyl)propanoate,M+Na,C9H11NNaO3,1,204.06311121766998,,1,
+C04368,3-Amino-3-(4-hydroxyphenyl)propanoate,M+2H,C9H13NO3,2,91.544222608835,,1,
+C04368,3-Amino-3-(4-hydroxyphenyl)propanoate,2M+H,C18H23N2O6,1,363.15506243533997,,1,
+C04498,p-Coumaroylagmatine,M+H,C14H21N4O2,1,277.16590190146,,1,
+C04498,p-Coumaroylagmatine,M+Na,C14H20N4NaO2,1,299.14784390146,,1,
+C04498,p-Coumaroylagmatine,M+2H,C14H22N4O2,2,139.08658895073,,1,
+C04498,p-Coumaroylagmatine,2M+H,C28H41N8O4,1,553.3245278029201,,1,
+C05131,(1-Ribosylimidazole)-4-acetate,M+H,C10H15N2O6,1,259.09246217749995,,1,
+C05131,(1-Ribosylimidazole)-4-acetate,M+Na,C10H14N2NaO6,1,281.07440417749996,,1,
+C05131,(1-Ribosylimidazole)-4-acetate,M+2H,C10H16N2O6,2,130.04986908874997,,1,
+C05131,(1-Ribosylimidazole)-4-acetate,2M+H,C20H29N4O12,1,517.177648355,,1,
+C05768,Coproporphyrinogen I,M+H,C36H45N4O8,1,661.3231903924,,1,
+C05768,Coproporphyrinogen I,M+Na,C36H44N4NaO8,1,683.3051323924,,1,
+C05768,Coproporphyrinogen I,M+2H,C36H46N4O8,2,331.16523319619995,,1,
+C05768,Coproporphyrinogen I,2M+H,C72H89N8O16,1,1321.6391047847999,,1,
+C06417,D-Valine,M+H,C5H12NO2,1,118.0862545981,,1,
+C06417,D-Valine,M+Na,C5H11NNaO2,1,140.0681965981,,1,
+C06417,D-Valine,M+2H,C5H13NO2,2,59.546765299049994,,1,
+C06417,D-Valine,2M+H,C10H23N2O4,1,235.16523319619998,,1,
+C06418,D-Isoleucine,M+H,C6H14NO2,1,132.10190466256,,1,
+C06418,D-Isoleucine,M+Na,C6H13NNaO2,1,154.08384666256,,1,
+C06418,D-Isoleucine,M+2H,C6H15NO2,2,66.55459033128001,,1,
+C06418,D-Isoleucine,2M+H,C12H27N2O4,1,263.19653332512,,1,
+C06420,D-Tyrosine,M+H,C9H12NO3,1,182.08116921766998,,1,
+C06420,D-Tyrosine,M+Na,C9H11NNaO3,1,204.06311121766998,,1,
+C06420,D-Tyrosine,M+2H,C9H13NO3,2,91.544222608835,,1,
+C06420,D-Tyrosine,2M+H,C18H23N2O6,1,363.15506243533997,,1,
+C07457,Amyl nitrite,M+H,C5H12NO2,1,118.0862545981,,1,
+C07457,Amyl nitrite,M+Na,C5H11NNaO2,1,140.0681965981,,1,
+C07457,Amyl nitrite,M+2H,C5H13NO2,2,59.546765299049994,,1,
+C07457,Amyl nitrite,2M+H,C10H23N2O4,1,235.16523319619998,,1,
+C08263,beta-Alaninebetaine,M+H,C6H14NO2,1,132.10190466256,,1,
+C08263,beta-Alaninebetaine,M+Na,C6H13NNaO2,1,154.08384666256,,1,
+C08263,beta-Alaninebetaine,M+2H,C6H15NO2,2,66.55459033128001,,1,
+C08263,beta-Alaninebetaine,2M+H,C12H27N2O4,1,263.19653332512,,1,
+C08307,Hordatine A,M+H,C28H39N8O4,1,551.3088777384601,,1,
+C08307,Hordatine A,M+Na,C28H38N8NaO4,1,573.2908197384601,,1,
+C08307,Hordatine A,M+2H,C28H40N8O4,2,276.15807686923,,1,
+C08307,Hordatine A,2M+H,C56H77N16O8,1,1101.61047947692,,1,
+C09800,Swertiamarin,M+H,C16H23O10,1,375.12857290476,,1,VF-NPL-QEHF0132xx_2
+C09800,Swertiamarin,M+Na,C16H22NaO10,1,397.11051490476,,1,VF-NPL-QEHF0132xx_2
+C09800,Swertiamarin,M+2H,C16H24O10,2,188.06792445238,,1,VF-NPL-QEHF0132xx_2
+C09800,Swertiamarin,2M+H,C32H45O20,1,749.2498698095201,,1,VF-NPL-QEHF0132xx_2
+C11673,Geniposidic acid,M+H,C16H23O10,1,375.12857290476,,1,VF-NPL-QEHF00xxxx_74
+C11673,Geniposidic acid,M+Na,C16H22NaO10,1,397.11051490476,,1,VF-NPL-QEHF00xxxx_74
+C11673,Geniposidic acid,M+2H,C16H24O10,2,188.06792445238,,1,VF-NPL-QEHF00xxxx_74
+C11673,Geniposidic acid,2M+H,C32H45O20,1,749.2498698095201,,1,VF-NPL-QEHF00xxxx_74
+C15987,4-Methylaminobutyrate,M+H,C5H12NO2,1,118.0862545981,,1,
+C15987,4-Methylaminobutyrate,M+Na,C5H11NNaO2,1,140.0681965981,,1,
+C15987,4-Methylaminobutyrate,M+2H,C5H13NO2,2,59.546765299049994,,1,
+C15987,4-Methylaminobutyrate,2M+H,C10H23N2O4,1,235.16523319619998,,1,
+C16589,2-Oxosuberate,M+H,C8H13O5,1,189.07574948461,,1,
+C16589,2-Oxosuberate,M+Na,C8H12NaO5,1,211.05769148461,,1,
+C16589,2-Oxosuberate,M+2H,C8H14O5,2,95.041512742305,,1,
+C16589,2-Oxosuberate,2M+H,C16H25O10,1,377.14422296922,,1,
+C16647,"N,N-Diethylglycine",M+H,C6H14NO2,1,132.10190466256,,1,
+C16647,"N,N-Diethylglycine",M+Na,C6H13NNaO2,1,154.08384666256,,1,
+C16647,"N,N-Diethylglycine",M+2H,C6H15NO2,2,66.55459033128001,,1,
+C16647,"N,N-Diethylglycine",2M+H,C12H27N2O4,1,263.19653332512,,1,
+C16744,Spongothymidine,M+H,C10H15N2O6,1,259.09246217749995,,1,
+C16744,Spongothymidine,M+Na,C10H14N2NaO6,1,281.07440417749996,,1,
+C16744,Spongothymidine,M+2H,C10H16N2O6,2,130.04986908874997,,1,
+C16744,Spongothymidine,2M+H,C20H29N4O12,1,517.177648355,,1,
+C16963,Gardoside,M+H,C16H23O10,1,375.12857290476,,1,
+C16963,Gardoside,M+Na,C16H22NaO10,1,397.11051490476,,1,
+C16963,Gardoside,M+2H,C16H24O10,2,188.06792445238,,1,
+C16963,Gardoside,2M+H,C32H45O20,1,749.2498698095201,,1,
+C18170,3-Acetamidopropanal,M+H,C5H10NO2,1,116.07060453364001,500;560,1,
+C18170,3-Acetamidopropanal,M+Na,C5H9NNaO2,1,138.05254653364,500;560,1,
+C18170,3-Acetamidopropanal,M+2H,C5H11NO2,2,58.53894026682,500;560,1,
+C18170,3-Acetamidopropanal,2M+H,C10H19N2O4,1,231.13393306728,500;560,1,
+C19579,gamma-Hydroxy-3-pyridinebutanoate,M+H,C9H12NO3,1,182.08116921766998,,1,
+C19579,gamma-Hydroxy-3-pyridinebutanoate,M+Na,C9H11NNaO3,1,204.06311121766998,,1,
+C19579,gamma-Hydroxy-3-pyridinebutanoate,M+2H,C9H13NO3,2,91.544222608835,,1,
+C19579,gamma-Hydroxy-3-pyridinebutanoate,2M+H,C18H23N2O6,1,363.15506243533997,,1,
+C19712,N-Hydroxy-L-phenylalanine,M+H,C9H12NO3,1,182.08116921766998,,1,
+C19712,N-Hydroxy-L-phenylalanine,M+Na,C9H11NNaO3,1,204.06311121766998,,1,
+C19712,N-Hydroxy-L-phenylalanine,M+2H,C9H13NO3,2,91.544222608835,,1,
+C19712,N-Hydroxy-L-phenylalanine,2M+H,C18H23N2O6,1,363.15506243533997,,1,
+C20807,3-Hydroxy-L-phenylalanine,M+H,C9H12NO3,1,182.08116921766998,,1,
+C20807,3-Hydroxy-L-phenylalanine,M+Na,C9H11NNaO3,1,204.06311121766998,,1,
+C20807,3-Hydroxy-L-phenylalanine,M+2H,C9H13NO3,2,91.544222608835,,1,
+C20807,3-Hydroxy-L-phenylalanine,2M+H,C18H23N2O6,1,363.15506243533997,,1,
+C21092,D-allo-Isoleucine,M+H,C6H14NO2,1,132.10190466256,,1,
+C21092,D-allo-Isoleucine,M+Na,C6H13NNaO2,1,154.08384666256,,1,
+C21092,D-allo-Isoleucine,M+2H,C6H15NO2,2,66.55459033128001,,1,
+C21092,D-allo-Isoleucine,2M+H,C12H27N2O4,1,263.19653332512,,1,
+C21096,L-allo-Isoleucine,M+H,C6H14NO2,1,132.10190466256,,1,
+C21096,L-allo-Isoleucine,M+Na,C6H13NNaO2,1,154.08384666256,,1,
+C21096,L-allo-Isoleucine,M+2H,C6H15NO2,2,66.55459033128001,,1,
+C21096,L-allo-Isoleucine,2M+H,C12H27N2O4,1,263.19653332512,,1,
+C21308,(S)-beta-Tyrosine,M+H,C9H12NO3,1,182.08116921766998,,1,
+C21308,(S)-beta-Tyrosine,M+Na,C9H11NNaO3,1,204.06311121766998,,1,
+C21308,(S)-beta-Tyrosine,M+2H,C9H13NO3,2,91.544222608835,,1,
+C21308,(S)-beta-Tyrosine,2M+H,C18H23N2O6,1,363.15506243533997,,1,
+C21776,"2-({[(4-Methoxyphenyl)methyl](methyl)amino}methyl)-2-methylpropane-1,3-diol",M+H,C14H24NO3,1,254.17506960443,,1,
+C21776,"2-({[(4-Methoxyphenyl)methyl](methyl)amino}methyl)-2-methylpropane-1,3-diol",M+Na,C14H23NNaO3,1,276.15701160443,,1,
+C21776,"2-({[(4-Methoxyphenyl)methyl](methyl)amino}methyl)-2-methylpropane-1,3-diol",M+2H,C14H25NO3,2,127.59117280221501,,1,
+C21776,"2-({[(4-Methoxyphenyl)methyl](methyl)amino}methyl)-2-methylpropane-1,3-diol",2M+H,C28H47N2O6,1,507.34286320886,,1,
+C22140,L-gamma-Glutamyl-(3R)-L-beta-ethynylserine,M+H,C10H15N2O6,1,259.09246217749995,,1,
+C22140,L-gamma-Glutamyl-(3R)-L-beta-ethynylserine,M+Na,C10H14N2NaO6,1,281.07440417749996,,1,
+C22140,L-gamma-Glutamyl-(3R)-L-beta-ethynylserine,M+2H,C10H16N2O6,2,130.04986908874997,,1,
+C22140,L-gamma-Glutamyl-(3R)-L-beta-ethynylserine,2M+H,C20H29N4O12,1,517.177648355,,1,
+C22141,L-beta-Ethynylserine,M+H,C5H8NO3,1,130.04986908874997,,1,
+C22141,L-beta-Ethynylserine,M+Na,C5H7NNaO3,1,152.03181108874998,,1,
+C22141,L-beta-Ethynylserine,M+2H,C5H9NO3,2,65.528572544375,,1,
+C22141,L-beta-Ethynylserine,2M+H,C10H15N2O6,1,259.09246217749995,,1,
diff --git a/tools/ipapy2/test-data/clustered.csv b/tools/ipapy2/test-data/clustered.csv
new file mode 100644
index 00000000..8dfab45e
--- /dev/null
+++ b/tools/ipapy2/test-data/clustered.csv
@@ -0,0 +1,49 @@
+ids,rel.ids,mzs,RTs,Int
+1,0,116.0705438,45.77042282,2170016768.0
+88,0,117.0736777,45.78758564,125652040.0
+501,0,231.1336731,46.18394843,25192232.0
+4429,0,232.136923,46.17671467,2635593.5
+2,1,104.1068297,40.8433086,1889171712.0
+106,1,105.110031,40.85338247,106019424.0
+2407,1,106.1108997,40.90054426,5238424.0
+3,2,118.0859982,43.58463793,1415609984.0
+168,2,119.0892369,43.60258524,78531288.0
+2015,2,120.0901826,43.60484775,6344767.5
+4,3,166.0860469,143.3213962,1390904576.0
+78,3,167.0891418,143.2932786,138503872.0
+999,3,331.1649213,143.2538931,14022061.0
+2582,3,168.0925106,143.1810971,4837916.5
+2954,3,168.0898248,143.5532971,4645736.0
+4377,3,332.1685031,143.2804967,2676938.75
+4398,3,188.0677845,143.21329,2658275.25
+5,4,132.1017446,89.38720215,1270735104.0
+146,4,133.1049242,89.37606661,87058072.0
+2169,4,134.1057823,89.54029901,5815301.5
+2262,4,263.1963533,89.4438151,5535454.0
+6,5,130.0497274,65.77235475,1004100672.0
+33,5,259.0923178,65.6674287,337794656.0
+247,5,131.0528786,65.7933134,57219324.0
+356,5,260.0955372,65.66021465,37322208.0
+1968,5,132.0537574,65.76488422,6497118.5
+2849,5,261.0966051,65.6782499,4349269.5
+8,6,118.0860855,53.11058084,880116864.0
+269,6,119.0893396,53.21094659,52531228.0
+3044,6,120.0902492,53.77402655,4017382.5
+9,7,276.1579103,337.0681207,792749696.0
+43,7,276.6590388,337.0572473,263166528.0
+305,7,277.1605616,337.0681214,45549260.0
+1330,7,551.3082988,337.0645472,10376464.0
+2515,7,277.6620576,337.0463591,4970442.5
+10,8,182.080964,67.3676442,752484736.0
+174,8,183.0841719,67.38618111,76511288.0
+3079,8,184.0848847,67.53592151,3977772.75
+19,9,132.101747,82.61404747,710873280.0
+362,9,133.1049652,82.606965,49374640.0
+90,10,116.0705223,63.45684304,40477056.0
+598,11,118.0861166,63.81497405,21994580.0
+992,12,116.0705281,93.01697292,14097951.0
+2759,13,117.0738156,64.05677567,2394117.0
+3460,14,166.0861174,344.7149229,3450380.75
+3512,15,166.0860978,383.7962018,3387522.25
+3849,16,363.1547787,67.76908366,3045993.25
+3897,17,166.0860711,333.6703601,3016967.75
diff --git a/tools/ipapy2/test-data/isotope_patterns.csv b/tools/ipapy2/test-data/isotope_patterns.csv
new file mode 100644
index 00000000..90505480
--- /dev/null
+++ b/tools/ipapy2/test-data/isotope_patterns.csv
@@ -0,0 +1,49 @@
+ids,rel.ids,mzs,RTs,Int,relationship,isotope pattern,charge
+1,0,116.0705438,45.77042282,2170016768.0,bp,0,1
+88,0,117.0736777,45.78758564,125652040.0,bp|isotope,0,1
+501,0,231.1336731,46.18394843,25192232.0,potential bp,1,1
+4429,0,232.136923,46.17671467,2635593.5,potential bp|isotope,1,1
+2,1,104.1068297,40.8433086,1889171712.0,bp,0,1
+106,1,105.110031,40.85338247,106019424.0,bp|isotope,0,1
+2407,1,106.1108997,40.90054426,5238424.0,,,
+3,2,118.0859982,43.58463793,1415609984.0,bp,0,1
+168,2,119.0892369,43.60258524,78531288.0,bp|isotope,0,1
+2015,2,120.0901826,43.60484775,6344767.5,,,
+4,3,166.0860469,143.3213962,1390904576.0,bp,0,1
+78,3,167.0891418,143.2932786,138503872.0,bp|isotope,0,1
+999,3,331.1649213,143.2538931,14022061.0,potential bp,1,1
+2582,3,168.0925106,143.1810971,4837916.5,,,
+2954,3,168.0898248,143.5532971,4645736.0,,,
+4377,3,332.1685031,143.2804967,2676938.75,potential bp|isotope,1,1
+4398,3,188.0677845,143.21329,2658275.25,,,
+5,4,132.1017446,89.38720215,1270735104.0,bp,0,1
+146,4,133.1049242,89.37606661,87058072.0,bp|isotope,0,1
+2169,4,134.1057823,89.54029901,5815301.5,,,
+2262,4,263.1963533,89.4438151,5535454.0,,,
+6,5,130.0497274,65.77235475,1004100672.0,bp,0,1
+33,5,259.0923178,65.6674287,337794656.0,potential bp,1,1
+247,5,131.0528786,65.7933134,57219324.0,bp|isotope,0,1
+356,5,260.0955372,65.66021465,37322208.0,potential bp|isotope,1,1
+1968,5,132.0537574,65.76488422,6497118.5,bp|isotope,0,1
+2849,5,261.0966051,65.6782499,4349269.5,potential bp|isotope,1,1
+8,6,118.0860855,53.11058084,880116864.0,bp,0,1
+269,6,119.0893396,53.21094659,52531228.0,bp|isotope,0,1
+3044,6,120.0902492,53.77402655,4017382.5,,,
+9,7,276.1579103,337.0681207,792749696.0,bp,0,2
+43,7,276.6590388,337.0572473,263166528.0,bp|isotope,0,2
+305,7,277.1605616,337.0681214,45549260.0,bp|isotope,0,2
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diff --git a/tools/ipapy2/test-data/unclustered.csv b/tools/ipapy2/test-data/unclustered.csv
new file mode 100644
index 00000000..9b0f31b4
--- /dev/null
+++ b/tools/ipapy2/test-data/unclustered.csv
@@ -0,0 +1,49 @@
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\ No newline at end of file