Group features using SIRIUS

Uses SIRIUS to find and group features.

Usage

groupFeaturesSIRIUS(analysisInfo, verbose = TRUE)

Arguments

analysisInfo

A data.frame (or data.table) with Analysis information.

verbose

if FALSE then no text output will be shown.

Value

An object of a class which is derived from featureGroups.

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.

References

Duhrkop K, Fleischauer M, Ludwig M, Aksenov AA, Melnik AV, Meusel M, Dorrestein PC, Rousu J, Bocker S (2019). “SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information.” Nature Methods, 16(4), 299–302. doi:10.1038/s41592-019-0344-8 .

See also

groupFeatures for more details and other algorithms.