Mercurial > repos > prog > lcmsmatching
diff README.md @ 5:fb9c0409d85c draft
planemo upload for repository https://github.com/workflow4metabolomics/lcmsmatching.git commit 608d9e59a0d2dcf85a037968ddb2c61137fb9bce
author | prog |
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date | Wed, 19 Apr 2017 10:00:05 -0400 |
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children | f86fec07f392 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/README.md Wed Apr 19 10:00:05 2017 -0400 @@ -0,0 +1,43 @@ +LC/MS matching +============== + +[![Build Status](https://travis-ci.org/workflow4metabolomics/lcmsmatching.svg?branch=master)](https://travis-ci.org/workflow4metabolomics/lcmsmatching) + +An LC/MS matching tool for [Galaxy](https://galaxyproject.org/), part of the [Workflow4Metabolomics](http://workflow4metabolomics.org/) project, and developed during the [MetaboHUB](http://www.metabohub.fr/en) project. + +The two matching algorithms used in this tool have been imported from developments made at [CEA](http://www.cea.fr/english) Saclay, inside the *DSV/IBITEC-S/SPI*. They have been translated from C# to R. + +For more information, see the galaxy tool page, help section, available inside `galaxy/lcmsmatching.xml`. + +## search-mz + +This is the script, included in this repository, that allows run on command line an MZ matching on one of the available database types. + +Please run `search-mz -h` for a help page listing all options and presenting some examples. + +## Dependencies + + * `libssl-dev`. + * `libcurl4-openssl-dev`. + * `libxml2-dev`. + * `R` version `3.2.2`. + * `R` packages: + - `getopt` >= `1.20.0`. + - `stringr` >= `1.0.0`. + - `plyr` >= `1.8.3`. + - `XML` >= `3.98`. + - `bitops` >= `1.0_6`. + - `RCurl` >= `1.95`. + - `jsonlite` >= `1.1`. + +## Updates + +### 3.3.1 + + * Correct a bug while trying to connect to Peakforest for getting the list of chromatographic columns. + +### 3.3.0 + + * The file database (in-house) field names are now presented in individual choice lists instead of a single text box where you had to insert a very long keys/values string. + * The tool now tries to guess the names of the file database fields, the values of the MS mode column, and the names of the input file columns. + * Allows to select the unit (minutes or seconds) of retention time values inside the input file, but also inside the file database (in-house).