ArticleMass spectrometry (Tokyo, Japan)2014
Winners of CASMI2013: Automated Tools and Challenge Data.
Article in Mass spectrometry (Tokyo, Japan), 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- MAD HATTER Correctly Annotates 98% of Small Molecule Tandem Mass Spectra Searching in PubChem.Metabolites · 2023Article
- Revisiting Five Years of CASMI Contests with EPA Identification Tools.Metabolites · 2020Article
- CliqueMS: a computational tool for annotating in-source metabolite ions from LC-MS untargeted metabolomics data based on a coelution similarity network.Bioinformatics (Oxford, England) · 2019Article
- Evaluation of an Artificial Neural Network Retention Index Model for Chemical Structure Identification in Nontargeted Metabolomics.Analytical chemistry · 2018Article
- Software Tools and Approaches for Compound Identification of LC-MS/MS Data in Metabolomics.Metabolites · 2018Review
- Critical Assessment of Small Molecule Identification 2016: automated methods.Journal of cheminformatics · 2017Article
- Trends in the application of high-resolution mass spectrometry for human biomonitoring: An analytical primer to studying the environmental chemical space of the human exposome.Environment international · 2017Review
- Mass Spectrometry-Based Visualization of Molecules Associated with Human Habitats.Analytical chemistry · 2016Article
- Identification of Anthropogenic Compounds in Urban Environments and Evaluation of Automated Methods for Reading Fragmentation-A Case of River Water.Mass spectrometry (Tokyo, Japan) · 2016Article
- Fragmentation trees reloaded.Journal of cheminformatics · 2016Article
- MetFrag relaunched: incorporating strategies beyond in silico fragmentation.Journal of cheminformatics · 2016Article
- Using fragmentation trees and mass spectral trees for identifying unknown compounds in metabolomics.Trends in analytical chemistry : TRAC · 2015Article
- Solving CASMI 2013 with MetFrag, MetFusion and MOLGEN-MS/MS.Mass spectrometry (Tokyo, Japan) · 2014Article
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Authors and funding
10 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
CASMI (Critical Assessment of Small Molecule Identification) is a contest in which participants identify the molecular formula and chemical structure of challenging molecules using blind mass spectra as the challenge data. Seven research teams participated in CASMI2013. The winner of CASMI2013 was the team of Andrew Newsome and Dejan Nikolic, the University of Illinois at Chicago, IL, USA. The team identified 15 among 16 challenge molecules by manually interpreting the challenge data and by searching in-house and public mass spectral databases, and chemical substance and literature databases. MAGMa was selected as the best automated tool of CASMI2013. In some challenges, most of the automated tools successfully identified the challenge molecules, independent of the compound class and magnitude of the molecular mass. In these challenge data, all of the isotope peaks and the product ions essential for the identification were observed within the expected mass accuracy. In the other challenges, most of the automated tools failed, or identified solution candidates together with many false-positive candidates. We then analyzed these challenge data based on the quality of the mass spectra, the dissociation mechanisms, and the compound class and elemental composition of the challenge molecules.
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