Fragmentation trees are a critical step towards elucidation of compounds from mass spectra by enabling high confidence de novo identification of molecular formulas of unknown compounds (doi:10.1186/s13321-016-0116-8). Unfortunately, those algorithms suffer from long computation times making analysis of large datasets intractable. Recently, however, Fertin et al. (doi:10.1016/j.tcs.2020.11.021) highlighted additional properties of fragmentation graphs which could reduce computational times. Since their work is purely theoretical and lacks an implementation, I'm looking to partner up with someone to investigate and implement faster fragmentation tree algorithms. Could end up being a nice paper. Anyone interested?
Dear Christoph A Krettler ,
Look the link, maybe useful.
https://academic.oup.com/bioinformatics/article/28/12/i265/267717
https://www.weisang.com/en/flexpro/at-a-glance/?gclid=EAIaIQobChMIqPnknqOG-AIVw5BoCR3eJAItEAMYASAAEgKS7PD_BwE
Regards,
Shafagat
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