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Integrative open workflow for confident annotation and molecular networking of metabolomics MSE/DIA data

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Katchborian-Neto, Albert ; Alves, Matheus F. ; Bueno, Paula C. P. ; de Jesus Nicacio, Karen ; Ferreira, Miller S. ; Oliveira, Tiago B. ; Barbosa, Henrique ; Murgu, Michael ; de Paula Ladvocat, Ana C. C. ; Dias, Danielle F. ; Soares, Marisi G. ; Lago, Joao H. G. ; Chagas-Paula, Daniela A.
Número total de Autores: 13
Tipo de documento: Artigo Científico
Fonte: BRIEFINGS IN BIOINFORMATICS; v. 25, n. 2, p. 18-pg., 2024-01-22.
Resumo

Liquid chromatography coupled with high-resolution mass spectrometry data-independent acquisition (LC-HRMS/DIA), including MSE, enable comprehensive metabolomics analyses though they pose challenges for data processing with automatic annotation and molecular networking (MN) implementation. This motivated the present proposal, in which we introduce DIA-IntOpenStream, a new integrated workflow combining open-source software to streamline MSE data handling. It provides 'in-house' custom database construction, allows the conversion of raw MSE data to a universal format (.mzML) and leverages open software (MZmine 3 and MS-DIAL) all advantages for confident annotation and effective MN data interpretation. This pipeline significantly enhances the accessibility, reliability and reproducibility of complex MSE/DIA studies, overcoming previous limitations of proprietary software and non-universal MS data formats that restricted integrative analysis. We demonstrate the utility of DIA-IntOpenStream with two independent datasets: dataset 1 consists of new data from 60 plant extracts from the Ocotea genus; dataset 2 is a publicly available actinobacterial extract spiked with authentic standard for detailed comparative analysis with existing methods. This user-friendly pipeline enables broader adoption of cutting-edge MS tools and provides value to the scientific community. Overall, it holds promise for speeding up metabolite discoveries toward a more collaborative and open environment for research. (AU)

Processo FAPESP: 23/12447-1 - Busca de metabólitos especializados oriundos da biodiversidade florística brasileira como candidatos a fármacos para doenças tropicais negligenciadas
Beneficiário:João Henrique Ghilardi Lago
Modalidade de apoio: Auxílio à Pesquisa - Programa BIOTA - Regular
Processo FAPESP: 21/02789-7 - Busca de metabólitos bioativos com ação antiparasitária em espécies vegetais de regiões de Mata Atlântica e Cerrado - uma abordagem química, fenotípica e metabolômica
Beneficiário:João Henrique Ghilardi Lago
Modalidade de apoio: Auxílio à Pesquisa - Programa BIOTA - Regular