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MetabolomicsEFFECT OF DIFFERENT POOLED QC SAMPLES ON DATA QUALITY DURING AN INTER-BATCH EXPERIMENT IN UNTARGETED UHPLC-HRMS ANALYSIS ON TWO DIFFERENT MS PLATFORMS
Quality control (QC) samples are commonly used in metabolomics approaches for three main reasons: (i) the initial conditioning of the column; (ii) the correction of analytical drift especially between batches; and (iii) the evaluation of measurement precision. In practice there are several ways to p...
2026-02-04 | MTBLS10568 | MetaboLights
MetabolomicsUntargeted food contaminant detection using UHPLC-HRMS combined with multivariate analysis: Feasibility study on tea (Dataset 1 - Development)
Powerful data pretreatment strategies inspired from the field of metabolomics were adapted to chemical food safety context to enable samples discrimination by multivariate methods based on low abundance ions. A highly automated workflow was produced. The open-source XCMS package was used and efficie...
2018-10-26 | MTBLS752 | MetaboLights
MetabolomicsUntargeted food contaminant detection using UHPLC-HRMS combined with multivariate analysis: Feasibility study on tea (Dataset 2 - Validation)
Powerful data pretreatment strategies inspired from the field of metabolomics were adapted to chemical food safety context to enable samples discrimination by multivariate methods based on low abundance ions. A highly automated workflow was produced. The open-source XCMS package was used and efficie...
2018-10-26 | MTBLS754 | MetaboLights
MetabolomicsDecoding Food Chemical Reactivity under Formulation Changes by Untargeted LC-HRMS/MS and Feature-Based Molecular Networking

Method applicability where the impact of formulation is investigated by replacing the wheat flour with an alternative flour, and assessing how this substitution is explained through untargeted approach, combined with the molecular network.

2026-09-18 | MTBLS13917 | MetaboLights
MetabolomicsUntargeted food chemical safety assessment: A proof-of-concept on two analytical platforms and contamination scenarios of tea (Green tea study)
This study aims at assessing the capability of comparing and combining different instrumental platforms in an untargeted approach with a view of detecting chemical contaminants in food matrices at low levels. A strategy based on liquid chromatography-high resolution mass spectrometry (LC-HRMS) and c...
2019-02-12 | MTBLS771 | MetaboLights
MetabolomicsUntargeted food chemical safety assessment: A proof-of-concept on two analytical platforms and contamination scenarios of tea (Black tea study)
This study aims at assessing the capability of comparing and combining different instrumental platforms in an untargeted approach with a view of detecting chemical contaminants in food matrices at low levels. A strategy based on liquid chromatography-high resolution mass spectrometry (LC-HRMS) and c...
2019-02-12 | MTBLS772 | MetaboLights
MetabolomicsUntargeted LC-HRMS approaches combined with feature-based molecular networking to annotate reaction markers in processed foods

The rising consumption of ultra-processed foods (UPFs), linked to multiple health risks, underscores the need to characterise the chemical profile of formulated and processed goods to improve their quality and safety. This study aims to develop untargeted approaches based on LC-HRMS and LC-HRMS/M...

2025-11-12 | MTBLS12279 | MetaboLights
MetabolomicsDecoding Food Chemical Reactivity under Thermal Processing Changes by Untargeted LC-HRMS/MS and Feature-Based Molecular Networking

Method applicability, which involves investigating the impact of processing through a kinetic study, in which molecular networks are compared across different baking times to capture the progression of thermally induced reactions.

2026-09-18 | MTBLS13919 | MetaboLights
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