Machine learning for identification of silylated derivatives from mass spectra

Machine learning for identification of silylated derivatives from mass spectra

Abstract Motivation Compound structure identification is using increasingly more sophisticated computational tools, among which machine learning tools are a recent addition that quickly gains in importance. These tools, of which the method titled Compound Structure Identification:Input Output Kernel...

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Bibliographic Details
Main Authors: Milka Ljoncheva, Tomaž Stepišnik, Tina Kosjek, Sašo Džeroski
Format: Article
Language:English
Published: BMC 2022-09-01
Series:Journal of Cheminformatics
Subjects:
Silylation
Derivative
Identification
Machine learning
Mass spectrometry
Molecular fingerprint
Online Access:https://doi.org/10.1186/s13321-022-00636-1

Internet

https://doi.org/10.1186/s13321-022-00636-1

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