Linking MS1 and MS2 signals in positive and negative modes of LC-HRMS in untargeted metabolomics using the ROIMCR approach

Autor(es)

Yamamoto, Flavia Yoshie ; Perez-Lopez, Carlos ; Lopez-Antia, Ana ; Lacorte, Silvia ; Abessa, Denis Moledo de Souza ; Tauler, Roma

• Tipo de documento: Artigo Científico
• Fonte: ANALYTICAL AND BIOANALYTICAL CHEMISTRY; v. N/A, p. 13-pg., 2023-08-17.

Resumo

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. (AU)

• Processo FAPESP: 20/14688-8 - Metabolômica como uma poderosa abordagem para elucidar os mecanismos de ação dos químicos ambientais do Rio Doce em embriões de peixes brasileiros
• Beneficiário: Flávia Yoshie Yamamoto
• Modalidade de apoio: Bolsas no Exterior - Estágio de Pesquisa - Pós-Doutorado