ORCID Profile
0000-0001-5499-2728
Current Organisation
University of California, San Diego
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Publisher: Cold Spring Harbor Laboratory
Date: 15-05-2022
DOI: 10.1101/2022.05.15.490691
Abstract: Despite the increasing availability of tandem mass spectrometry (MS/MS) community spectral libraries for untargeted metabolomics over the past decade, the majority of acquired MS/MS spectra remain uninterpreted. To further aid in interpreting unannotated spectra, we created a nearest neighbor suspect spectral library, consisting of 87,916 annotated MS/MS spectra derived from hundreds of millions of public MS/MS spectra. Annotations were propagated based on structural relationships to reference molecules using MS/MS-based spectrum alignment. We demonstrate the broad relevance of the nearest neighbor suspect spectral library through representative ex les of propagation-based annotation of acylcarnitines, bacterial and plant natural products, and drug metabolism. Our results also highlight how the library can help to better understand an Alzheimer’s brain phenotype. The nearest neighbor suspect spectral library is openly available through the GNPS platform to help investigators hypothesize candidate structures for unknown MS/MS spectra in untargeted metabolomics data.
Publisher: American Chemical Society (ACS)
Date: 11-02-2020
DOI: 10.1021/JACS.9B13786
Publisher: Springer Science and Business Media LLC
Date: 08-2016
DOI: 10.1038/NBT.3597
Publisher: Springer Science and Business Media LLC
Date: 09-08-2019
DOI: 10.1038/S41587-019-0252-6
Abstract: An amendment to this paper has been published and can be accessed via a link at the top of the paper.
Publisher: Springer Science and Business Media LLC
Date: 24-07-2019
Publisher: Cold Spring Harbor Laboratory
Date: 20-07-2023
DOI: 10.1101/2023.07.20.549584
Abstract: MicrobeMASST, a taxonomically-informed mass spectrometry (MS) search tool, tackles limited microbial metabolite annotation in untargeted metabolomics experiments. Leveraging a curated database of ,000 microbial monocultures, users can search known and unknown MS/MS spectra and link them to their respective microbial producers via MS/MS fragmentation patterns. Identification of microbial-derived metabolites and relative producers, without a priori knowledge, will vastly enhance the understanding of microorganisms’ role in ecology and human health.
Publisher: PeerJ
Date: 03-12-2018
DOI: 10.7287/PEERJ.PREPRINTS.27295V2
Abstract: We present QIIME 2, an open-source microbiome data science platform accessible to users spanning the microbiome research ecosystem, from scientists and engineers to clinicians and policy makers. QIIME 2 provides new features that will drive the next generation of microbiome research. These include interactive spatial and temporal analysis and visualization tools, support for metabolomics and shotgun metagenomics analysis, and automated data provenance tracking to ensure reproducible, transparent microbiome data science.
Location: United States of America
Location: Brazil
Location: Colombia
No related grants have been discovered for Mauricio Caraballo.