In silico MS/MS spectra for identifying unknowns: a critical examination using CFM-ID algorithms and ENTACT mixture samples (Q92828512)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:31965249%20AND%20SRC:MED&resulttype=core&format=json

2 May 2020

title

In silico MS/MS spectra for identifying unknowns: a critical examination using CFM-ID algorithms and ENTACT mixture samples (English)

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2 May 2020

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2 May 2020

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2 May 2020

1 reference

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2 May 2020

Hussein Al-Ghoul

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2 May 2020

Andrew D McEachran

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2 May 2020

Ilya Balabin

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2 May 2020

Tom Transue

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2 May 2020

Tommy Cathey

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2 May 2020

Jarod N Grossman

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2 May 2020

Randolph R Singh

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2 May 2020

Elin M Ulrich

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2 May 2020

publication date

22 January 2020

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Analytical and Bioanalytical Chemistry

2 May 2020

published in

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2 May 2020

volume

412

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2 May 2020

issue

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2 May 2020

page(s)

1303-1315

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Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns

2 May 2020

cites work

1 reference

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CFM-ID 3.0: Significantly Improved ESI-MS/MS Prediction and Compound Identification.

11 February 2021

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Using prepared mixtures of ToxCast chemicals to evaluate non-targeted analysis (NTA) method performance

11 February 2021

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EPA's non-targeted analysis collaborative trial (ENTACT): genesis, design, and initial findings

11 February 2021

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PubChem 2019 update: improved access to chemical data

11 February 2021

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Development and application of retention time prediction models in the suspect and non-target screening of emerging contaminants

11 February 2021

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Dark matter in host-microbiome metabolomics: Tackling the unknowns–A review

11 February 2021

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“MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies

11 February 2021

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Software Tools and Approaches for Compound Identification of LC-MS/MS Data in Metabolomics

11 February 2021

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A comparison of three liquid chromatography (LC) retention time prediction models.

11 February 2021

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ChemDistiller: an engine for metabolite annotation in mass spectrometry

11 February 2021

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Integrating tools for non-targeted analysis research and chemical safety evaluations at the US EPA.

11 February 2021

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The CompTox Chemistry Dashboard: a community data resource for environmental chemistry

11 February 2021

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Critical Assessment of Small Molecule Identification 2016: automated methods

11 February 2021

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Identification of small molecules using accurate mass MS/MS search

11 February 2021

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Identifying known unknowns using the US EPA's CompTox Chemistry Dashboard

11 February 2021

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=7021669

Hydrogen Rearrangement Rules: Computational MS/MS Fragmentation and Structure Elucidation Using MS-FINDER Software

11 February 2021

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Integration of Molecular Networking and In-Silico MS/MS Fragmentation for Natural Products Dereplication.

11 February 2021

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MetFrag relaunched: incorporating strategies beyond in silico fragmentation

11 February 2021

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=7021669

Mining molecular structure databases: Identification of small molecules based on fragmentation mass spectrometry data

11 February 2021

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=7021669

Searching molecular structure databases with tandem mass spectra using CSI:FingerID.

11 February 2021

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The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions

11 February 2021

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Metabolite identification through multiple kernel learning on fragmentation trees

11 February 2021

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CFM-ID: a web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra

11 February 2021

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Identifying Small Molecules via High Resolution Mass Spectrometry: Communicating Confidence

11 February 2021

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Optimization and testing of mass spectral library search algorithms for compound identification

11 February 2021

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Substructure-based annotation of high-resolution multistage MS(n) spectral trees

11 February 2021

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Identification of "known unknowns" utilizing accurate mass data and ChemSpider

11 February 2021

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In silico fragmentation for computer assisted identification of metabolite mass spectra

11 February 2021

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Complementing the genome with an "exposome": the outstanding challenge of environmental exposure measurement in molecular epidemiology

11 February 2021

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Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification

11 February 2021

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Computational mass spectrometry for small-molecule fragmentation

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Identifiers

DOI

10.1007/S00216-019-02351-7

1 reference

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2 May 2020

1 reference

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2 May 2020

PubMed publication ID

31965249

1 reference

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