Reference health
In silico MS/MS spectra for identifying unknowns: a critical examination using CFM-ID algorithms and ENTACT mixture samples
33/33 checkable references clean · checked 2026-07-23
Every reference with a DOI in the deposited reference list resolved to a known work in Crossref or DataCite at the dated check, and none carried a retraction, withdrawal, or removal notice.
The 33 checked references that resolve
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Complementing the Genome with an “Exposome”: The Outstanding Challenge of Environmental Exposure Measurement in Molecular Epidemiology
resolves10.1021/es5002105
Identifying Small Molecules via High Resolution Mass Spectrometry: Communicating Confidence
resolves10.3390/metabo8020031
Software Tools and Approaches for Compound Identification of LC-MS/MS Data in Metabolomics
resolves10.1016/j.aca.2017.12.034
Dark matter in host-microbiome metabolomics: Tackling the unknowns–A review
resolves10.1007/s13361-011-0265-y
Identification of “Known Unknowns” Utilizing Accurate Mass Data and ChemSpider
resolves10.1021/acs.analchem.6b00770
Hydrogen Rearrangement Rules: Computational MS/MS Fragmentation and Structure Elucidation Using MS-FINDER Software
resolves10.1186/1471-2105-11-148
In silico fragmentation for computer assisted identification of metabolite mass spectra
resolves10.1002/rcm.6364
Substructure‐based annotation of high‐resolution multistage MS
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spectral trees
resolves10.1186/s13321-016-0115-9
MetFrag relaunched: incorporating strategies beyond in silico fragmentation
resolves10.1093/bioinformatics/bty080
ChemDistiller: an engine for metabolite annotation in mass spectrometry
resolves10.1073/pnas.1509788112
Searching molecular structure databases with tandem mass spectra using CSI:FingerID
resolves10.1093/bioinformatics/btu275
Metabolite identification through multiple kernel learning on fragmentation trees
resolves10.1002/mas.21489
Mining molecular structure databases: Identification of small molecules based on fragmentation mass spectrometry data
resolves10.1007/s11306-014-0676-4
Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification
resolves10.1093/nar/gku436
CFM-ID: a web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra
resolves10.3390/metabo3030517
The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions
resolves10.1186/s13321-017-0207-1
Critical Assessment of Small Molecule Identification 2016: automated methods
resolves10.1007/s00216-018-1435-6
EPA’s non-targeted analysis collaborative trial (ENTACT): genesis, design, and initial findings
resolves10.1038/s41370-017-0012-y
Integrating tools for non-targeted analysis research and chemical safety evaluations at the US EPA
resolves10.1007/s00216-018-1526-4
Using prepared mixtures of ToxCast chemicals to evaluate non-targeted analysis (NTA) method performance
resolves10.1186/s13321-017-0247-6
The CompTox Chemistry Dashboard: a community data resource for environmental chemistry
resolves10.1016/j.comtox.2019.100096
EPA’s DSSTox database: History of development of a curated chemistry resource supporting computational toxicology research
resolves10.1186/s13321-018-0299-2
“MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies
resolves10.1038/s41597-019-0145-z
Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns
resolves10.1016/1044-0305(94)87009-8
Optimization and testing of mass spectral library search algorithms for compound identification
resolves10.1021/acs.analchem.5b04804
Integration of Molecular Networking and <i>In-Silico</i> MS/MS Fragmentation for Natural Products Dereplication
resolves10.1016/j.jhazmat.2018.09.047
Development and application of retention time prediction models in the suspect and non-target screening of emerging contaminants
resolves10.1016/j.talanta.2018.01.022
A comparison of three liquid chromatography (LC) retention time prediction models
resolves10.1007/s00216-016-0139-z
Identifying known unknowns using the US EPA’s CompTox Chemistry Dashboard
resolves10.3390/metabo9040072
CFM-ID 3.0: Significantly Improved ESI-MS/MS Prediction and Compound Identification
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