Deep kernel learning improves molecular fingerprint prediction from tandem mass spectra
Sign Up to like & getrecommendations! Published in 2022 at "Bioinformatics"
DOI: 10.1093/bioinformatics/btac260
Abstract: Abstract Motivation Untargeted metabolomics experiments rely on spectral libraries for structure annotation, but these libraries are vastly incomplete; in silico methods search in structure databases, allowing us to overcome this limitation. The best-performing in silico… read more here.
Keywords: fingerprint prediction; tandem mass; mass spectra; fingerprint ... See more keywords
SIMPLE: Sparse Interaction Model over Peaks of moLEcules for fast, interpretable metabolite identification from tandem mass spectra
Sign Up to like & getrecommendations! Published in 2018 at "Bioinformatics"
DOI: 10.1093/bioinformatics/bty252
Abstract: Motivation Recent success in metabolite identification from tandem mass spectra has been led by machine learning, which has two stages: mapping mass spectra to molecular fingerprint vectors and then retrieving candidate molecules from the database.… read more here.
Keywords: fingerprint; mass spectra; fingerprint prediction; identification ... See more keywords
Convolutional Neural Network-Based Compound Fingerprint Prediction for Metabolite Annotation
Sign Up to like & getrecommendations! Published in 2022 at "Metabolites"
DOI: 10.3390/metabo12070605
Abstract: Metabolite annotation has been a challenging issue especially in untargeted metabolomics studies by liquid chromatography coupled with mass spectrometry (LC-MS). This is in part due to the limitations of publicly available spectral libraries, which consist… read more here.
Keywords: neural network; fingerprint prediction; convolutional neural; metabolite annotation ... See more keywords