This class is derived from compounds
and contains additional specific SIRIUS
data.
Objects from this class are generated by generateCompoundsSIRIUS
fingerprints
A list
with for each feature group result a data.table
containing fingerprints
obtained with CSI:FingerID
.
compoundsSIRIUS
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
.