Ensuring Traceability in Nontargeted HRMS Annotation Workflows: An Urgent Call for Editorial Standards

Untargeted high-resolution mass spectrometry (HRMS) is widely used in metabolomics, exposomics, and chemical monitoring. However, compound annotation, a central element for interpreting untargeted data, is frequently reported without sufficient information to allow independent evaluation. This communication examines current annotation practices in untargeted HRMS studies and remarks the increasing lack of standardized reporting of metadata, structural identifiers, and confidence criteria. Annotations are often reduced to compound names and exact masses, sometimes relegated to Supporting Information or omitted entirely, despite their central role in data interpretation. Although several community initiatives and guidelines have proposed reporting recommendations and identification confidence frameworks, their application and enforcement remain inconsistent. As a result, annotation traceability is often insufficient to support reproducibility, interstudy comparability, or long-term data reuse. These limitations affect downstream applications, including meta-analyses, automated data mining, and regulatory-relevant fields such as food safety and exposure assessment. This article argues that improving annotation traceability is essential for the scientific robustness of untargeted HRMS workflows and emphasizes the role of journals, reviewers, and authors in ensuring that annotation information remains verifiable, reusable, and scientifically accountable.

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Publication Details

Journal
Analytical Chemistry
Published
2026-05-21
DOI
https://doi.org/10.1021/acs.analchem.6c00439
Primary Topic
Metabolomics and Mass Spectrometry Studies
Type
article
Field-Weighted Citation Impact
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article

Ensuring Traceability in Nontargeted HRMS Annotation Workflows: An Urgent Call for Editorial Standards

Yann Guitton, Gaud Dervilly, María Murcia-Morales, Bruno Le Bizec et al.
Analytical Chemistry
Metabolomics and Mass Spectrometry Studies
article

Ensuring Traceability in Nontargeted HRMS Annotation Workflows: An Urgent Call for Editorial Standards

Yann Guitton, Gaud Dervilly, María Murcia-Morales, Bruno Le Bizec, Francisco José Díaz-Galiano
article en

Abstract

Untargeted high-resolution mass spectrometry (HRMS) is widely used in metabolomics, exposomics, and chemical monitoring. However, compound annotation, a central element for interpreting untargeted data, is frequently reported without sufficient information to allow independent evaluation. This communication examines current annotation practices in untargeted HRMS studies and remarks the increasing lack of standardized reporting of metadata, structural identifiers, and confidence criteria. Annotations are often reduced to compound names and exact masses, sometimes relegated to Supporting Information or omitted entirely, despite their central role in data interpretation. Although several community initiatives and guidelines have proposed reporting recommendations and identification confidence frameworks, their application and enforcement remain inconsistent. As a result, annotation traceability is often insufficient to support reproducibility, interstudy comparability, or long-term data reuse. These limitations affect downstream applications, including meta-analyses, automated data mining, and regulatory-relevant fields such as food safety and exposure assessment. This article argues that improving annotation traceability is essential for the scientific robustness of untargeted HRMS workflows and emphasizes the role of journals, reviewers, and authors in ensuring that annotation information remains verifiable, reusable, and scientifically accountable.

Analytical Chemistry
Institut National de la Recherche Agronomique (MA), Oniris (FR)
Zero hunger
Openalex Percentile: Top 8%
Metabolomics and Mass Spectrometry Studies
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Ensuring Traceability in Nontargeted HRMS Annotation Workflows: An Urgent Call for Editorial Standards — Yann Guitton, Gaud Dervilly, et al. · Analytical Chemistry (2026) | TGRS Research Map | TGRS