Mercurial > repos > jcb-mpl > eics_check_references
changeset 3:b82aec727e31 draft default tip
Deleted selected files
author | jcb-mpl |
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date | Thu, 12 May 2022 12:11:42 +0000 |
parents | cfcdd499c781 |
children | |
files | 2018_07_check_reference_mz.xml |
diffstat | 1 files changed, 0 insertions(+), 154 deletions(-) [+] |
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--- a/2018_07_check_reference_mz.xml Thu May 12 12:11:34 2022 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,154 +0,0 @@ -<tool id="2021_05_check_ref_mz" name="EICs -> checks reference mz" version="0.0.1"> - - <description> for 5 determined thresholds for m/z </description> - - <requirements> - <requirement type="package">scilab</requirement> - </requirements> - - - <stdio> - <exit_code range="1:" level="fatal" /> - </stdio> - - - <command> <![CDATA[ - if [ -d $__root_dir__/packages/scilab-6.1.0 ]; then $__root_dir__/packages/scilab-6.1.0/bin/scilab-cli -nb -quit -f $* < ${script_file}; else scilab-cli -nb -quit -f $* < ${script_file}; fi - ]]> - </command> - - - <configfiles> - <configfile name="script_file"> <![CDATA[ exec("$__tool_directory__/src/mz_0_publi_features4_galaxy.sci",-1); ... - exec("$__tool_directory__/src/mz_6bis_durbin_watson.sci",-1); ... - lasterror(); ... - ... - x_in=glx_tab2div("${xtrmz4}"); ... // 20avril21 - [x_bilan,x_synthese,x_tr_mz4]=mz_0_publi_features4_galaxy("${mzref}",x_in, ${electron}); ... - ... //[x_bilan,x_synthese,x_tr_mz4]=mz_0_publi_features4_galaxy("${mzref}", "${xtrmz4}", ${electron}); ... - ... - div2tab(x_bilan, "${xbilan}"); ... - save("${xsynthese}","x_synthese"); ... - save("${x_tr_mz_trouves}","x_tr_mz4"); ... - if ~isempty(lasterror(%f)); ... - write(0,lasterror()); ... - end; ]]> - </configfile> - </configfiles> - - - <inputs> - <param name="mzref" format="tabular" type="data" label="Reference m/z values" /> - <param name="xtrmz4" format="tabular" type="data" label="EICs-mean" /> - <param name="electron" size="5" value="0" type="integer" label="Electron mass" help="1=correction of the reference m/z values; 0=no correction" /> - </inputs> - - - <outputs> - <data name="xbilan" format="tabular" label="m/z check-summary" /> - <data name="xsynthese" format="mat" label="m/z check-details" /> - <data name="x_tr_mz_trouves" format="mat" label="m/z check-matrix" /> - </outputs> - - - <tests> - - <test> - <param name="mzref" value="ref_mz.tab"/> - <param name="xtrmz4" value="EICs-merged.tab"/> - <output name="xbilan"> - <assert_contents> - <has_text text="0.00034"/> - <has_text text="0.352"/> - </assert_contents> - </output> - </test> - - </tests> -<help> - - -**Author** Jean-Claude Boulet (INRA). - - ---------------------------------------------------- - -======================================================================= -CHECK REFERENCE MZ VALUES AMONG THE EICS-MEAN YIELDED BY THE PROCESSING -======================================================================= - ------------ -Description ------------ - -A matrix of EICs has been yielded by the function: MS-centroid -> EICs-individual or by the function: several EICs-shared -> one EICs-mean. - -The m/z values of these EICs are compared to reference m/z values for 5 pre-determined threshold values for m/z: 0.0005 / 0.0010 / 0.0030 / 0.0050 / 0.0100. - -This function is focused on the m/z values, it does not take into account the retention times. - - - ------- -Inputs ------- - -**reference m/z values** - -A tabular file, to the div format (first columns and rows = labels): - -- the first column corresponds to names of chemical compounds; - -- the second column contains the exact (reference) m/z values. - - -**EICs-mean or individual** - -A tabular matrix of (RT x m/z); lines are retention times and columns are EICs. - - ----------- -Parameters ----------- - -**correction of the electron mass** - -A correction can be applied to the reference m/z values. - -- 0: no correction; - -- 1: correction = subtraction of 0.00055 in the positive mode. - - - ------- -Output ------- - -**summary** - -The main results - - -**details** - -A .mat file - - -**extracted EICs** - -An EIC is associated to a reference m/z value if the absolute difference of (EIC minus reference) is under a threshold. - -Five threshold values have been pre-determined: 0.0005 / 0.0010 / 0.0030 / 0.0050 / 0.0100 - -This output contains a list of 5 data, each containing the EICs identified as reference m/z values according to a threshold. - -</help> - - -<citations> - -</citations> - - -</tool>