Mercurial > repos > eschen42 > w4mjoinpn
diff README.md @ 0:948bac693947 draft
planemo upload for repository https://github.com/HegemanLab/w4mjoinpn_galaxy_wrapper/tree/master commit cedf2e01903099ef5f1bbe624afe4c2845d6bf23
author | eschen42 |
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date | Sun, 29 Oct 2017 10:05:05 -0400 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/README.md Sun Oct 29 10:05:05 2017 -0400 @@ -0,0 +1,33 @@ +[![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.