Annotation of metabolomic features is improved by a bottom-up approach that starts with the MS/MS level. NBThighlight
A substantial fraction of metabolic features remains undetermined in mass spectrometry -based metabolomics, and molecular formula annotation is the starting point for unraveling their chemical identities. Here we present bottom-up tandem MS interrogation, a method for de novo formula annotation. Our approach prioritizes MS/MS-explainable formula candidates, implements machine-learned ranking and offers false discovery rate estimation.
Method benchmarking on annotation accuracy was systematically carried out on reference MS/MS libraries and real metabolomics datasets. Applied on 155,321 recurrent unidentified spectra, our approach confidently annotated >5,000 novel molecular formulae absent from chemical databases. Beyond the level of individual metabolic features, we combined bottom-up MS/MS interrogation with global optimization to refine formula annotations while revealing peak interrelationships.
Canada Latest News, Canada Headlines
Similar News:You can also read news stories similar to this one that we have collected from other news sources.
ChatGPT's AI to power Chegg study buddy as educators wrestle with techThe artificial intelligence behind ChatGPT, the homework-drafting chatbot that some schools have banned, is coming to more students via the company Chegg Inc .
Read more »
Antibodies against endogenous retroviruses promote lung cancer immunotherapy - NatureIn lung adenocarcinoma, antibodies against endogenous retroviruses promote anti-tumour activity, and expression of endogenous retroviruses can predict outcomes of immunotherapy.
Read more »
Astrocyte–neuron subproteomes and obsessive–compulsive disorder mechanisms - NatureAnalyses of the proteomes of astrocytes and neurons in a cell-specific and subcompartment-specific manner reveal distinct roles for these cell types that are relevant to obsessive–compulsive disorder and perhaps other brain disorders.
Read more »
Noncoding translation mitigation - NatureCombining genome-wide CRISPR screens with massively parallel analyses of human and random DNA sequences reveal a unified mechanism for the surveillance and evolution of translation products from annotated noncoding DNA.
Read more »
The New Nature Of DC Comics' Shazam - SpoilersAs was pointed out a couple of months ago, Shazam is going to be known by those nearest and dearest as The Captain, or simply Cap'n, in a post-Lazarus Planet world in which saying that word Shazam will always make Billy Batson transform. Though fewer than usual, now it's just Billy and Mary, the rest […]\n
Read more »