Formulas class for SIRIUS results.

This class is derived from formulas and contains additional specific SIRIUS data.

Details

Objects from this class are generated by generateFormulasSIRIUS

Slots

fingerprints

A list with for each feature group result a data.table containing fingerprints obtained with CSI:FingerID. Will be empty unless the getFingerprints argument to generateFormulasSIRIUS was set to TRUE.

MS2QuantMeta

Metadata from MS2Quant filled in by predictRespFactors.

S4 class hierarchy

• formulas

  • formulasSIRIUS

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 .

Duhrkop K, Bocker S (2015). “Fragmentation Trees Reloaded.” In Przytycka TM (ed.), Research in Computational Molecular Biology, 65–79. ISBN 978-3-319-16706-0.

Duhrkop K, Shen H, Meusel M, Rousu J, Bocker S (2015). “Searching molecular structure databases with tandem mass spectra using CSI:FingerID.” Proceedings of the National Academy of Sciences, 112(41), 12580–12585. doi:10.1073/pnas.1509788112 .

Bocker S, Letzel MC, Liptak Z, Pervukhin A (2008). “SIRIUS: decomposing isotope patterns for metabolite identification.” Bioinformatics, 25(2), 218–224. doi:10.1093/bioinformatics/btn603 .

See also

formulas and generateFormulasSIRIUS