ArticleAnalytical and bioanalytical chemistry2023
Linking MS1 and MS2 signals in positive and negative modes of LC-HRMS in untargeted metabolomics using the ROIMCR approach.
Article in Analytical and bioanalytical chemistry, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed.
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- Cross ionization mode chemical similarity prediction between tandem mass spectra in metabolomics.Nature communications · 2026Article
- Improving the Detection of Analyte Degeneracies in Untargeted Liquid Chromatography-Tandem Mass Spectrometry Data.Analytical chemistry · 2025Article
- UPLC-ESI-QTOF-MS/MS Profiling, Antioxidant, and Cytotoxicity Potentials of Marrubium vulgare L. Extracts: Experimental Analysis and Computational Validation.Chemistry & biodiversity · 2025Article
- Improving Regions of Interest Multivariate Curve Resolution: Development of an Empirical Metric System through the Study of Passive Sampling Extracts of Wastewater in Antarctica.Analytical chemistry · 2025Article
- Evaluation of Nontargeted Mass Spectral Data Acquisition Strategies for Water Analysis and Toxicity-Based Feature Prioritization by MS2Tox.Environmental science & technology · 2024Article
- Enhanced efficiency of MS/MS all-ion fragmentation for non-targeted analysis of trace contaminants in surface water using multivariate curve resolution and data fusion.Analytical and bioanalytical chemistry · 2024Article
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Abstract
Data-independent acquisition (DIA) mode in liquid chromatography (LC) high-resolution mass spectrometry (HRMS) has emerged as a powerful strategy in untargeted metabolomics for detecting a broad range of metabolites. However, the use of this approach also represents a challenge in the analysis of the large datasets generated. The regions of interest (ROI) multivariate curve resolution (MCR) approach can help in the identification and characterization of unknown metabolites in their mixtures by linking their MS1 and MS2 DIA spectral signals. In this study, it is proposed for the first time the analysis of MS1 and MS2 DIA signals in positive and negative electrospray ionization modes simultaneously to increase the coverage of possible metabolites present in biological systems. In this work, this approach has been tested for the detection and identification of the amino acids present in a standard mixture solution and in fish embryo samples. The ROIMCR analysis allowed for the identification of all amino acids present in the analyzed mixtures in both positive and negative modes. The methodology allowed for the direct linking and correspondence between the MS signals in their different acquisition modes. Overall, this approach confirmed the advantages and possibilities of performing the proposed ROIMCR simultaneous analysis of mass spectrometry signals in their differing acquisition modes in untargeted metabolomics studies.
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