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README.md

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@@ -24,54 +24,21 @@ your sample preparation protocols etc.
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This is where this program comes into play.
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## Running
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Download the **jar** from [Releases](https://github.com/chhh/deltamass/releases/) section.
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##### *Command line*
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Run `java -jar okde-x.x.jar` to see the help.
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There are quite a few options there and it might seem overwhelming at
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first, so you might want to try the GUI version first.
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Download the **jar** file from the [Releases](https://github.com/chhh/deltamass/releases) section.
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##### *GUI*
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Run `java -jar okde-x.x.jar --gui` to launch the GUI. You might want to
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- On Windows you can just start the `.exe` file from the [Downloads](https://github.com/chhh/deltamass/releases).
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- Run `java -jar deltamass-x.x.jar gui` to launch the GUI. You might want to
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include a JVM switch `-Xmx2G` (change the number to the amount of gigabytes of
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memory you'll allow the process to consume), so the command becomes:
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`java -Xmx2G -jar okde-x.x.jar --gui`
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`java -jar -Xmx2G deltamass-x.x.jar gui`
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## Input
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The program takes **.pep.xml** files as input. It can accept whole directories
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and traverse them recursively as well. See `-i` command line option.
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If your _.pep.xml_ files are named differently, use `-ip` or `--in_pattern` to
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change the regular expression used for matching file paths.
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**Note**: the regular expression is matched against the whole absolute path for
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each file, so you almost always want to start the regex with `.*`. Use double
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backslash to escape characters, e.g. `\\.` to match a literal dot.
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## Most important settings
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* `-g` or `--gui` - run in GUI mode.
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* `-i` or `--in` input paths, can be a comma separated list (don't use spaces).
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If one of the files is a directory, then it will be traversed recursively and
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all files within will be matched against a regular expression provided in
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the `-ip` option (which defaults to _*.\\\\.pep\\\\.xml_).
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* `-ip` or `--in_pattern` - a regular expression for matching files found in
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paths of `-i`. The default is `.*\\.pep\\.xml`.
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* `-k` or `--kernel` - the kernel to be used in KDE. Default is *EPANECHNIKOV*,
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which is very fast, but the shape of the peaks might suffer a bit depending on
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your sample size. If you want smoother curves try *GAUSS_FAST* instead.
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* `-b` or `--bandwidth` - list of bandwidths to be used for generating KDEs.
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You can think of bandwidth as of the area of influence of each input data
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point. E.g. `-b 0.1,0.001,0.0001` will plot three KDEs in the same plot using
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these three bandwidths.
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* `-hd` or `--h_dynamic` - will automatically estimate the best bandwidth
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at each nominal mass separately. Thus, the are under the whole KDE might not
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be unity anymore, but the plot might be a lot nicer. It also takes more time,
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as the estimation requires looping through data.
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* `-p` or `--peaks` - if peaks should be detected. If KDE is being plotted
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(using `--plot` which is on by default), then peaks will be overlaid over the
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plot. **Note**: peak picking is very parameter dependent. In general it will
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depend on the number of data points (affected by the total data range and the
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sampling rate `-ms`) and most of all on the denoising, specified in
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`--denoise` and `denoisingParams` options. See help for corresponding options
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and just try different parameters for yourself.
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##### *Command line*
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Run `java -jar deltamass-x.x.jar` to see the help, it will print available *commands*.
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To print help/usage for a specific command add `command -h`, e.g.
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`java -jar deltamass-x.x.jar peaks -h`
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There are quite a few options there and it might seem overwhelming at
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first, so you might want to try the GUI version first.
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## Plot navigation
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* Left Mouse Button = __LMB__, Right Mouse Button = __RMB__.
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results that fall into this range.
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* `RMB click` - options for the plot (__Preferences__), you can also save the
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plot from here (prefer saving to _PNG_) and change how zooming works.
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## Starting tips
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* First do a preliminary run with low mass step (e.g. `-ms 0.01`) and low
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bandwidth (e.g. `-b 0.01` or `List of bandwidths` in GUI) to get a bird's eye
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view of your data.
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* Typically you'd want to look at the data using `-ms 0.0001 -b 0.001` to
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see individual peaks better.
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* The peak at zero is always the largest one, and the situation to the left
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(negative mass shifts) and right (positive) of it are quite different, so it's
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better to view them separately and avoid the zero peak at all.
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* Most of your data points will be concentrated in the zero peak,
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calculating KDE for it is relatively expensive and there is little merit to it.
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You can easily avoid the peak at zero at all by adding e.g. `-ml 0.75` option
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(`Mass Lo` in GUI), which will only plot mass differences above mass of 0.75.
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* Similarly for negative massses, use `-mh -0.75` (`Mass Hi` in GUI) to plot
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everything from negative infinity up to -0.75.
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* Use `-ml` and `-mh` options simultaneously to limit the view and increase
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plot's responsiveness.
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* You can output the detected peaks to a file using `-o` option and skip
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plotting completely by providing `--plot false`, however you'll likely
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want to do the other thing around most of the time.
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## Filtering data
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Input data can be filtered according to the scores in _pep.xml_ files. All then
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input files must have this corr in order for it to work. E.g. if you want
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to filter based on _peptideprophet_ probability, all the files must have between
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processed with PeptideProphet.
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* Filters are provided using `-s` or `--corr` option. The GUI provides a
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builder for the filter strings.
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* The names of the scores are exactly as they appear _pep.xml_ (e.g. `expect`,
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`hyperscore`, `interprophet`, etc). The GUI has a dropdown menu for the most
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common ones.
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* Filters can be combined using commas.
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* Supported operators are `>`, `>=`, `==`, `<=`, `<`.
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Example: `-s "expect<=0.001,peptideprophet>0.95"`
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## Caching
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The input data are _.pep.xml_ files, which are typically large, the included
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parser for them is not very fast, so if you want to play around with parameters
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it makes a lot of sense to cache the parsing results. The option to cache
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.pep.xml contents is on by default in both GUI and command line versions.
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##### *Disabling*
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The cache files are stored nearby your original files. If for some reason you
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don't want those extra files to be created use `--cache false` option or untick
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`Use cache` checkbox in GUI.
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##### *Deleting*
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If you've already run the program with cache option and now want to get rid of
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those extra files, run the program with `-x` or `--delete_cache` switch, This
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won't trigger any processing and will only look for cache files in the input
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paths (`-i`) and delete them. The GUI has a `Delete cache` checkbox in *Files &
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Cache* section.
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