@@ -24,54 +24,21 @@ your sample preparation protocols etc.
2424This is where this program comes into play.
2525
2626## Running
27- Download the ** jar** from [ Releases] ( https://github.com/chhh/deltamass/releases/ ) section.
28-
29- ##### * Command line*
30- Run ` java -jar okde-x.x.jar ` to see the help.
31- There are quite a few options there and it might seem overwhelming at
32- first, so you might want to try the GUI version first.
27+ Download the ** jar** file from the [ Releases] ( https://github.com/chhh/deltamass/releases ) section.
3328
3429##### * GUI*
35- Run ` java -jar okde-x.x.jar --gui ` to launch the GUI. You might want to
30+ - On Windows you can just start the ` .exe ` file from the [ Downloads] ( https://github.com/chhh/deltamass/releases ) .
31+ - Run ` java -jar deltamass-x.x.jar gui ` to launch the GUI. You might want to
3632include a JVM switch ` -Xmx2G ` (change the number to the amount of gigabytes of
3733memory you'll allow the process to consume), so the command becomes:
38- ` java -Xmx2G -jar okde -x.x.jar -- gui `
34+ ` java -jar -Xmx2G deltamass -x.x.jar gui `
3935
40- ## Input
41- The program takes ** .pep.xml** files as input. It can accept whole directories
42- and traverse them recursively as well. See ` -i ` command line option.
43- If your _ .pep.xml_ files are named differently, use ` -ip ` or ` --in_pattern ` to
44- change the regular expression used for matching file paths.
45- ** Note** : the regular expression is matched against the whole absolute path for
46- each file, so you almost always want to start the regex with ` .* ` . Use double
47- backslash to escape characters, e.g. ` \\. ` to match a literal dot.
48-
49- ## Most important settings
50- * ` -g ` or ` --gui ` - run in GUI mode.
51- * ` -i ` or ` --in ` input paths, can be a comma separated list (don't use spaces).
52- If one of the files is a directory, then it will be traversed recursively and
53- all files within will be matched against a regular expression provided in
54- the ` -ip ` option (which defaults to _ * .\\\\ .pep\\\\ .xml_ ).
55- * ` -ip ` or ` --in_pattern ` - a regular expression for matching files found in
56- paths of ` -i ` . The default is ` .*\\.pep\\.xml ` .
57- * ` -k ` or ` --kernel ` - the kernel to be used in KDE. Default is * EPANECHNIKOV* ,
58- which is very fast, but the shape of the peaks might suffer a bit depending on
59- your sample size. If you want smoother curves try * GAUSS_FAST* instead.
60- * ` -b ` or ` --bandwidth ` - list of bandwidths to be used for generating KDEs.
61- You can think of bandwidth as of the area of influence of each input data
62- point. E.g. ` -b 0.1,0.001,0.0001 ` will plot three KDEs in the same plot using
63- these three bandwidths.
64- * ` -hd ` or ` --h_dynamic ` - will automatically estimate the best bandwidth
65- at each nominal mass separately. Thus, the are under the whole KDE might not
66- be unity anymore, but the plot might be a lot nicer. It also takes more time,
67- as the estimation requires looping through data.
68- * ` -p ` or ` --peaks ` - if peaks should be detected. If KDE is being plotted
69- (using ` --plot ` which is on by default), then peaks will be overlaid over the
70- plot. ** Note** : peak picking is very parameter dependent. In general it will
71- depend on the number of data points (affected by the total data range and the
72- sampling rate ` -ms ` ) and most of all on the denoising, specified in
73- ` --denoise ` and ` denoisingParams ` options. See help for corresponding options
74- and just try different parameters for yourself.
36+ ##### * Command line*
37+ Run ` java -jar deltamass-x.x.jar ` to see the help, it will print available * commands* .
38+ To print help/usage for a specific command add ` command -h ` , e.g.
39+ ` java -jar deltamass-x.x.jar peaks -h `
40+ There are quite a few options there and it might seem overwhelming at
41+ first, so you might want to try the GUI version first.
7542
7643## Plot navigation
7744 * Left Mouse Button = __ LMB__ , Right Mouse Button = __ RMB__ .
@@ -90,57 +57,4 @@ backslash to escape characters, e.g. `\\.` to match a literal dot.
9057 results that fall into this range.
9158 * ` RMB click ` - options for the plot (__ Preferences__ ), you can also save the
9259 plot from here (prefer saving to _ PNG_ ) and change how zooming works.
93-
94-
95- ## Starting tips
96- * First do a preliminary run with low mass step (e.g. ` -ms 0.01 ` ) and low
97- bandwidth (e.g. ` -b 0.01 ` or ` List of bandwidths ` in GUI) to get a bird's eye
98- view of your data.
99- * Typically you'd want to look at the data using ` -ms 0.0001 -b 0.001 ` to
100- see individual peaks better.
101- * The peak at zero is always the largest one, and the situation to the left
102- (negative mass shifts) and right (positive) of it are quite different, so it's
103- better to view them separately and avoid the zero peak at all.
104- * Most of your data points will be concentrated in the zero peak,
105- calculating KDE for it is relatively expensive and there is little merit to it.
106- You can easily avoid the peak at zero at all by adding e.g. ` -ml 0.75 ` option
107- (` Mass Lo ` in GUI), which will only plot mass differences above mass of 0.75.
108- * Similarly for negative massses, use ` -mh -0.75 ` (` Mass Hi ` in GUI) to plot
109- everything from negative infinity up to -0.75.
110- * Use ` -ml ` and ` -mh ` options simultaneously to limit the view and increase
111- plot's responsiveness.
112- * You can output the detected peaks to a file using ` -o ` option and skip
113- plotting completely by providing ` --plot false ` , however you'll likely
114- want to do the other thing around most of the time.
115-
116- ## Filtering data
117- Input data can be filtered according to the scores in _ pep.xml_ files. All then
118- input files must have this corr in order for it to work. E.g. if you want
119- to filter based on _ peptideprophet_ probability, all the files must have between
120- processed with PeptideProphet.
121-
122- * Filters are provided using ` -s ` or ` --corr ` option. The GUI provides a
123- builder for the filter strings.
124- * The names of the scores are exactly as they appear _ pep.xml_ (e.g. ` expect ` ,
125- ` hyperscore ` , ` interprophet ` , etc). The GUI has a dropdown menu for the most
126- common ones.
127- * Filters can be combined using commas.
128- * Supported operators are ` > ` , ` >= ` , ` == ` , ` <= ` , ` < ` .
129-
130- Example: ` -s "expect<=0.001,peptideprophet>0.95" `
131-
132- ## Caching
133- The input data are _ .pep.xml_ files, which are typically large, the included
134- parser for them is not very fast, so if you want to play around with parameters
135- it makes a lot of sense to cache the parsing results. The option to cache
136- .pep.xml contents is on by default in both GUI and command line versions.
137- ##### * Disabling*
138- The cache files are stored nearby your original files. If for some reason you
139- don't want those extra files to be created use ` --cache false ` option or untick
140- ` Use cache ` checkbox in GUI.
141- ##### * Deleting*
142- If you've already run the program with cache option and now want to get rid of
143- those extra files, run the program with ` -x ` or ` --delete_cache ` switch, This
144- won't trigger any processing and will only look for cache files in the input
145- paths (` -i ` ) and delete them. The GUI has a ` Delete cache ` checkbox in * Files &
146- Cache* section.
60+
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