Automatic Assignment of Molecular Ion Species to Elemental Formulas in Gas Chromatography/Methane Chemical Ionization Accurate Mass Spectrometry.

Shunyang Wang, Luis Valdiviez, Honglian Ye, Oliver Fiehn

Abstract read

In one paragraph

Article in Metabolites, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it

0cells of the map it votes in

1citing papers in PubMed

–field-weighted citation impact

1 · What the graph read from it

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.

2 · The registry

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.

3 · Its place in the literature

Who cites it

1 citing paper in PubMed.

MSdeCIpher: A Tool to Link Data from Complementary Ionization Techniques in High-Resolution GC-MS to Identify Molecular Ions.Metabolites · 2023
Article

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

4 authors.

Shunyang WangDepartment of Chemistry, University of California, Davis, CA 95616, USA.ORCID 0000-0001-9851-2968

Luis ValdiviezWest Coast Metabolomics Center, University of California, Davis, CA 95616, USA.

Honglian YeWest Coast Metabolomics Center, University of California, Davis, CA 95616, USA.

Oliver FiehnWest Coast Metabolomics Center, University of California, Davis, CA 95616, USA.ORCID 0000-0002-6261-8928

Funding

West Coast Metabolomics Center for Compound IdentificationU2CES030158 · NIEHS · UNIVERSITY OF CALIFORNIA AT DAVIS · PI FIEHN, OLIVER · 2018 to 2021

$4.1M

NIEHS NIH HHS U2C ES030158NIH HHS U2C ES030158

6 · The paper itself

Abstract

Gas chromatography-mass spectrometry (GC-MS) usually employs hard electron ionization, leading to extensive fragmentations that are suitable to identify compounds based on library matches. However, such spectra are less useful to structurally characterize unknown compounds that are absent from libraries, due to the lack of readily recognizable molecular ion species. We tested methane chemical ionization on 369 trimethylsilylated (TMS) derivatized metabolites using a quadrupole time-of-flight detector (QTOF). We developed an algorithm to automatically detect molecular ion species and tested SIRIUS software on how accurate the determination of molecular formulas was. The automatic workflow correctly recognized 289 (84%) of all 345 detected derivatized standards. Specifically, strong [M - CH

Indexed as

chemical ionizationcompound identificationquadrupole time-of-flight

Identifiers

PMID37623905

DOI10.3390/metabo13080962

PMCPMC10456597

What OpenQuestion holds

Textmetadata

LicenceCC BY

Read underepoch 390

Registered trials

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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.