Mercurial > repos > computational-metabolomics > dimspy_process_scans
diff process_scans.xml @ 1:deafa30d6570 draft
"planemo upload for repository https://github.com/computational-metabolomics/dimspy-galaxy commit 680116d0cf6a6d7246cba655452dea43269aeba4"
author | computational-metabolomics |
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date | Tue, 28 Apr 2020 17:32:59 -0400 |
parents | 62c4813fbe7a |
children | bc099f2346a1 |
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--- a/process_scans.xml Sat Apr 11 16:48:19 2020 -0400 +++ b/process_scans.xml Tue Apr 28 17:32:59 2020 -0400 @@ -7,8 +7,12 @@ <command detect_errors="exit_code"> <![CDATA[ #if $data.input[0].is_of_type("zip") + dimspy unzip + --input $data.input[0] + --output ./data + && dimspy process-scans - --input $data.input[0] + --input ./data #else #for $fn in $data.input ln -s '$fn' '$fn.name' @@ -212,7 +216,7 @@ Description ----------- -Standard DIMS processing workflow: **Process Scans** -> Replicate Filter -> Align Samples -> [Missing values sample filter] -> Blank Filter -> Sample Filter -> Matrix processing -> Statistics +Standard DIMS processing workflow: **Process Scans** -> [Replicate Filter] -> Align Samples -> [Missing values sample filter] -> Blank Filter -> Sample Filter -> [Missing values sample filter] -> Pre-processing -> Statistics This tool is used to generate a single mass spectral peaklist for each of the data files defined in the ‘Filelist/Samplelist’. The tool extracts mass spectral peaks from a data file (in either .mzML or .RAW format) and then filters these in accordance with user-defined parameter settings. All peaks remaining after filtering are hierarchically clustered in one-dimension, during which pairs of peaks with similar m/z values are grouped together if the difference between their m/z values, when divided by the average of their m/z values and multiplied by 1 x 10\ :sup:`6` \, equates to less-than the user-defined ppm error tolerance.