Targeted Isolation of Neuroprotective Dicoumaroyl Neolignans and Lignans from Sageretia theezans Using in Silico Molecular Network Annotation Propagation-Based Dereplication.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of natural products"
DOI: 10.1021/acs.jnatprod.8b00292
Abstract: The integration of LC-MS/MS molecular networking and in silico MS/MS fragmentation is an emerging method for dereplication of natural products. In the present study, a targeted isolation of natural products using a new in silico-based… read more here.
Keywords: annotation propagation; network; targeted isolation; annotation ... See more keywords
Improving annotation propagation on molecular networks through random walks: introducing ChemWalker
Sign Up to like & getrecommendations! Published in 2022 at "Bioinformatics"
DOI: 10.1093/bioinformatics/btad078
Abstract: Annotation of the mass signals is still the biggest bottleneck for the untargeted mass spectrometry analysis of complex mixtures. Molecular networks are being increasingly adopted by the mass spectrometry community as a tool to annotate… read more here.
Keywords: annotation propagation; random walks; chemwalker; molecular networks ... See more keywords