Mercurial > repos > cs76 > isotopologue_parameter_optimization
view ipo.xml @ 1:c403de9adce7 draft
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author | cs76 |
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date | Mon, 07 Dec 2015 06:05:53 -0500 |
parents | 5cd5308cc398 |
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<tool id="ipo" name="XCMS - IPO" version="0.1.0"> <description>: A Tool for automated Optimization of XCMS Parameters</description> <command interpreter="Rscript">ipo.R $input $html_file $html_file.files_path</command> <inputs> <param format="cdf" name="input" type="data" label="Source file"/> </inputs> <outputs> <data format="html" name="html_file" label="ipo_output.html"/> </outputs> <help> **IPO - Version 0.1** Version 0.1 uses the following XCMS parameters as default > peakpickingParameters$min_peakwidth : c(10,20) > peakpickingParameters$max_peakwidth : c(26,42) > peakpickingParameters$ppm : 20 > peakpickingParameters$nSlaves : 4 # as.numeric(args[3]) > type : "centWave" ----- **IPO optimization process** .. image:: ${static_path}/images/ipo.jpg :height: 400 :width: 429 ----- To optimize parameters different values (levels) have to tested for these parameters. To efficiently test many different levels design of experiment (DoE) is used. Box-Behnken and central composite designs set three evenly spaced levels for each parameter. The method 'getDefaultXcmsSetStartingParams' provides default values for the lower and upper levels defining a range. Since the levels are evenly spaced the middle level or center point is calculated automatically. To edit the starting levels of a parameter set the lower and upper level as desired. If a parameter should not be optimized, set a single default value for 'xcms' processing, do not set this parameter to NULL. The method 'getDefaultXcmsSetStartingParams' creates a list with default values for the optimization of the peak picking methods 'centWave' or 'matchedFilter'. To choose between these two method set the parameter accordingly. ----- The method 'optimizeXcmsSet' has the following parameters: > **files**: the raw data which is the basis for optimization. This does not necessarly need to be the whole dataset, only quality controls should suffice. > **params**: a list consisting of items named according to 'xcms' peak picking methods parameters. A default list is created by 'getDefaultXcmsSetStartingParams'. > **nSlaves**: the number ofexperiments of an DoE processed in parallel > **subdir**: a directory where the response surface models are stored. Can also be NULL if no rsm's should be saved. </help> </tool>