ArticleMetabolites2013
The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions.
Article in Metabolites, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
23 citing papers in PubMed.
- Trends in Computational Metabolomics: A Perspective on Five Years of Software Development, Challenges, and Opportunities (2021-2025).Analytical chemistry · 2026Review
- Development of LC-MS/MS Database Based on 250 Potentially Highly Neuroactive Compounds and Their Metabolites.Metabolites · 2025Article
- Multilaboratory Untargeted Mass Spectrometry Metabolomics Collaboration to Identify Bottlenecks and Comprehensively Annotate A Single Dataset.Analytical chemistry · 2025Article
- High-Resolution Mass Spectrometry for Human Exposomics: Expanding Chemical Space Coverage.Environmental science & technology · 2024Review
- Open access repository-scale propagated nearest neighbor suspect spectral library for untargeted metabolomics.Nature communications · 2023Article
- Recent advances in mass spectrometry-based computational metabolomics.Current opinion in chemical biology · 2023Review
- TiAnalytical and bioanalytical chemistry · 2022Article
- The critical role that spectral libraries play in capturing the metabolomics community knowledge.Metabolomics : Official journal of the Metabolomic Society · 2022Review
- PyFragMS-A Web Tool for the Investigation of the Collision-Induced Fragmentation Pathways.ACS omega · 2022Article
- Quantitative non-targeted analysis: Bridging the gap between contaminant discovery and risk characterization.Environment international · 2022Article
- MassGenie: A Transformer-Based Deep Learning Method for Identifying Small Molecules from Their Mass Spectra.Biomolecules · 2021Article
- Revisiting Five Years of CASMI Contests with EPA Identification Tools.Metabolites · 2020Article
- In silico MS/MS spectra for identifying unknowns: a critical examination using CFM-ID algorithms and ENTACT mixture samples.Analytical and bioanalytical chemistry · 2020Article
- Mass spectrometry searches using MASST.Nature biotechnology · 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
- Copper Nanocluster-Doped Luminescent Hydroxyapatite Nanoparticles for Antibacterial and Antibiofilm Applications.ACS omega · 2019Article
- Comprehensive comparison of in silico MS/MS fragmentation tools of the CASMI contest: database boosting is needed to achieve 93% accuracy.Journal of cheminformatics · 2017Article
- Critical Assessment of Small Molecule Identification 2016: automated methods.Journal of cheminformatics · 2017Article
- A robust, single-injection method for targeted, broad-spectrum plasma metabolomics.Metabolomics : Official journal of the Metabolomic Society · 2017Article
- Navigating freely-available software tools for metabolomics analysis.Metabolomics : Official journal of the Metabolomic Society · 2017Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The Critical Assessment of Small Molecule Identification, or CASMI, contest was founded in 2012 to provide scientists with a common open dataset to evaluate their identification methods. In this article, the challenges and solutions for the inaugural CASMI 2012 are presented. The contest was split into four categories corresponding with tasks to determine molecular formula and molecular structure, each from two measurement types, liquid chromatography-high resolution mass spectrometry (LC-HRMS), where preference was given to high mass accuracy data, and gas chromatography-electron impact-mass spectrometry (GC-MS), i.e., unit accuracy data. These challenges were obtained from plant material, environmental samples and reference standards. It was surprisingly difficult to obtain data suitable for a contest, especially for GC-MS data where existing databases are very large. The level of difficulty of the challenges is thus quite varied. In this article, the challenges and the answers are discussed, and recommendations for challenge selection in subsequent CASMI contests are given.
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.