groupFeaturesSIRIUS: Group features using SIRIUS

In rickhelmus/patRoon: Workflows for Mass-Spectrometry Based Non-Target Analysis

Group features using SIRIUS

Description

Uses SIRIUS to find and group features.

Usage

groupFeaturesSIRIUS(analysisInfo, verbose = TRUE)

Arguments

analysisInfo	A data.frame with Analysis information.
verbose	if FALSE then no text output will be shown.

Details

This function uses SIRIUS to group features. This function is called when calling groupFeatures with algorithm="sirius".

Finding and grouping features is done by running the lcms-align command on every analyses at once. For this reason, grouping feature data from other algorithms than SIRIUS is not supported.

The MS files should be in the ‘mzML’ or ‘mzXML’ format. Furthermore, this algorithms requires the presence of (data-dependent) MS/MS data.

The input MS data files need to be centroided. The convertMSFiles function can be used to centroid data.

Value

An object of a class which is derived from featureGroups.

The featuresSet method (for sets workflows) returns a featureGroupsSet object.

References

\insertRef

Dhrkop2019patRoon

See Also

groupFeatures for more details and other algorithms.

rickhelmus/patRoon documentation built on April 25, 2024, 8:15 a.m.