This class is derived from formulas and contains additional specific SIRIUS data.
Details
Objects from this class are generated by generateFormulasSIRIUS
Slots
fingerprintsA
listwith for each feature group result adata.tablecontaining fingerprints obtained withCSI:FingerID. Will be empty unless thegetFingerprintsargument togenerateFormulasSIRIUSwas set toTRUE.MS2QuantMetaMetadata from MS2Quant filled in by
predictRespFactors. NOTE: not yet implemented.
References
Hoffmann MA, Nothias L, Ludwig M, Fleischauer M, Gentry EC, Witting M, Dorrestein PC, Dührkop K, Böcker S (2021).
“High-confidence structural annotation of metabolites absent from spectral libraries.”
Nature Biotechnology, 40(3), 411–421.
ISSN 1546-1696.
doi:10.1038/s41587-021-01045-9
.
http://dx.doi.org/10.1038/s41587-021-01045-9.
Dührkop K, Nothias L, Fleischauer M, Reher R, Ludwig M, Hoffmann MA, Petras D, Gerwick WH, Rousu J, Dorrestein PC, Böcker S (2020).
“Systematic classification of unknown metabolites using high-resolution fragmentation mass spectra.”
Nature Biotechnology, 39(4), 462–471.
ISSN 1546-1696.
doi:10.1038/s41587-020-0740-8
.
http://dx.doi.org/10.1038/s41587-020-0740-8.
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
.