Formulas class for SIRIUS results.

Source: R/formulas-sirius.R

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

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 .