Mercurial > repos > eschen42 > w4mjoinpn
diff README.md @ 1:dcfaffec48c8 draft default tip
planemo upload for repository https://github.com/HegemanLab/w4mjoinpn_galaxy_wrapper/tree/master commit 919fba0dbfcdb553bbb6e1c765c3a8c9f26a47f9
author | eschen42 |
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date | Wed, 08 Aug 2018 19:40:57 -0400 |
parents | 948bac693947 |
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--- a/README.md Sun Oct 29 10:05:05 2017 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,33 +0,0 @@ -[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.1038289.svg)](https://doi.org/10.5281/zenodo.1038289) - -# w4mjoinpn_galaxy_wrapper - -This tool joins two sets of MS1 datasets for **exactly** the same set of samples, where one was gathered in positive -ionization-mode and the other in negative ionization-mode, for reasons set forth below. - -Workflow4Metabolomics (W4M, Giacomoni *et al.*, 2014, http://dx.doi.org/10.1093/bioinformatics/btu813; http://workflow4metabolomics.org; -https://github.com/workflow4metabolomics) provides a suite of Galaxy tools for processing and analyzing metabolomics data. - -W4M uses the XCMS package (Smith *et al.*, 2006 http://dx.doi.org/10.1021/ac051437y) to extract features and align -their retention times among multiple samples. - -After peak extraction and alignment, W4M uses the CAMERA package (Kuhl *et al.*, 2012, http://dx.doi.org/10.1021/ac202450g) -"to postprocess XCMS feature lists and to collect all features related to a compound into a compound spectrum." - -Both of these steps are done using data collected in a single ionization mode (i.e., only negative or only positive) -because it would not make sense to attempt to use CAMERA otherwise. - -However, multivariate analysis in general, and particularly the "False Discovery Rate" adjustment in hypothesis testing, -would both benefit from having all variables (features), negative and positive, combined for one analysis. It is also -cumbersome to be forced to do an analysis twice, once for each ionization mode. - -This tool will fail: - * when the samples are not listed in exactly the same order in the negative-mode dataMatrix and the positive-mode dataMatrix - * when the samples are not listed in exactly the same order in the negative-mode sampleMetadata and the positive-mode sampleMetadata - -Otherwise - * the two dataMatrix files are concatenated, and the names of features identified from positive ionization-mode data -are prefixed with "P"; negative, with "N". - * the two variableMetadata files are concatenated, and the names of features are prefixed in the same way. - * if sampleMetadata has a polarity column, its value is set to "posneg" in the output. - * Technically, the sampleMetadata file in the output is derived from the negative ionization-mode sampleMetadata.