OpenMS
2.6.0
|
Detects features in MS1 data corresponding to small molecule identifications.
pot. predecessor tools | FeatureFinderMetaboIdent | pot. successor tools |
PeakPickerHiRes (optional) | TextExporter |
This tool detects quantitative features in MS1 data for a list of targets, typically small molecule/metabolite identifications. It uses algorithms for targeted data analysis from the OpenSWATH pipeline.
Input format
The targets to quantify have to be specified in a tab-separated text file that is passed via the id
parameter. This file has to start with the following header line, defining its columns:
CompoundName SumFormula Mass Charge RetentionTime RetentionTimeRange IsoDistribution
Every subsequent line defines a target. (Except lines starting with "#", which are considered as comments and skipped.) The following requirements apply:
CompoundName:
unique name for the target compoundSumFormula:
chemical sum formula (see OpenMS::EmpiricalFormula), optionalMass:
neutral mass; if zero calculated from Formula
Charge:
charge state, or comma-separated list of multiple chargesRetentionTime:
retention time (RT), or comma-separated list of multiple RTsRetentionTimeRange:
RT window around RetentionTime
for chromatogram extraction, either one value or one per RT
entry; if zero parameter extract:rt_window
is usedIsoDistribution:
comma-separated list of relative abundances of isotopologues (see OpenMS::IsotopeDistribution); if zero calculated from Formula
In the simplest case, only CompoundName
, SumFormula
, Charge
and RetentionTime
need to be given, all other values may be zero. Every combination of compound (mass), RT and charge defines one target for feature detection.
Output format
The main output (parameter out
) is a featureXML file containing the detected features, with annotations in meta data entries. This file can be visualized in TOPPView - perhaps most usefully as a layer on top of the LC-MS data that gave rise to it. Compound annotations of features (Name
entries from the id
input) can be shown by clicking the "Show feature annotation" button in the tool bar and selecting "Label meta data". Positions of targets for which no feature was detected can be shown by clicking the "Show unassigned peptide identifications" button and selecting "Show label meta data".
To export the data from the featureXML file to a tabular text file (CSV), use TextExporter with the options no_ids
and feature:add_metavalues 0
(to include all meta data annotations). In the result, the information from the CompoundName
, SumFormula
, Charge
and RetentionTime
columns from the input will be in the label
, sum_formula
, charge
and expected_rt
columns, respectively.
The command line parameters of this tool are:
FeatureFinderMetaboIdent -- Detects features in MS1 data based on metabolite identifications. Full documentation: http://www.openms.de/documentation/UTILS_FeatureFinderMetaboIdent.html Version: 2.6.0 Sep 30 2020, 12:54:34, Revision: c26f752 To cite OpenMS: Rost HL, Sachsenberg T, Aiche S, Bielow C et al.. OpenMS: a flexible open-source software platform for mass spectrometry data analysis. Nat Meth. 2016; 13, 9: 741-748. doi:10.1038/nmeth.3959. Usage: FeatureFinderMetaboIdent <options> Options (mandatory options marked with '*'): -in <file>* Input file: LC-MS raw data (valid formats: 'mzML') -id <file>* Input file: Metabolite identifications (valid formats: 'tsv') -out <file>* Output file: Features (valid formats: 'featureXML') -lib_out <file> Output file: Assay library (valid formats: 'traML') -chrom_out <file> Output file: Chromatograms (valid formats: 'mzML') -candidates_out <file> Output file: Feature candidates (before filtering and model fitting) (valid formats: 'featureXML') -trafo_out <file> Output file: Retention times (expected vs. observed) (valid formats: 'trafoXM L') Parameters for ion chromatogram extraction: -extract:mz_window <value> M/z window size for chromatogram extraction (unit: ppm if 1 or greater, else Da/Th) (default: '10.0' min: '0.0') -extract:n_isotopes <number> Number of isotopes to include in each assay. (default: '2' min: '2') -extract:rt_window <value> RT window size (in sec.) for chromatogram extraction. If zero, calculated based on 'detect:peak_width'. (default: '0.0' min: '0.0') Parameters for detecting features in extracted ion chromatograms: -detect:peak_width <value> Expected elution peak width in seconds, for smoothing (Gauss filter). Also determines the RT extration window, unless set explicitly via 'extract:rt_win dow'. (default: '5.0' min: '0.0') Parameters for fitting elution models to features: -model:type <choice> Type of elution model to fit to features (default: 'symmetric' valid: 'symmet ric', 'asymmetric', 'none') Common UTIL options: -ini <file> Use the given TOPP INI file -threads <n> Sets the number of threads allowed to be used by the TOPP tool (default: '1') -write_ini <file> Writes the default configuration file --help Shows options --helphelp Shows all options (including advanced)
INI file documentation of this tool: