Fitting Structure-Data Files (.SDF) Libraries to Progenesis QI Identification Searches

Autor(es)

Sanches, Pedro H. G. ; de Oliveira, Danilo C. ; dos Reis, Ivan G. M. ; Fernandes, Anna M. A. P. ; Silva, Alex A. R. ; Eberlin, Marcos N. ; Carvalho, Patricia O. ; Duarte, Gustavo H. B. ; Porcari, Andreia M.

• Tipo de documento: Artigo Científico
• Fonte: Journal of the Brazilian Chemical Society; v. N/A, p. 7-pg., 2023-02-03.

Resumo

Progenesis QI (PQI) is a multiplatform bioinformatics tool that facilitates the identification workflow for metabolomics experiments. PQI uses fragmentation data provided by MassBank of North America (MoNA) libraries, among others, for metabolite annotation. However, PQI does not officially support MoNA libraries and other libraries based on structure-data files (.sdf). This paper describes the development and application of a software named MoNA to Progenesis QI Library Converter, allowing PQI and MoNA by correcting the fragmentation data of the library for Progenesis readability. We evaluated several public experimental datasets, including human plasma, plant extracts, cultured cells, bacteria, rat serum, and rat hippocampus. The results showed that it is mandatory to proceed with file conversion of each library to allow PQI to access fragmentation information from .msp (main spectra profile) files. This step is highly recommended to improve the identification level of the metabolites. (AU)

• Processo FAPESP: 18/13317-6 - Estudo lipidômico aplicado ao Câncer de Reto: mecanismos bioquímicos-moleculares e avaliação da resposta à terapia neoadjuvante
• Beneficiário: Patrícia de Oliveira Carvalho
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 19/04314-6 - Imageamento e metabolômica por espectrometria de massas aplicada ao estudo de resistência à terapia neoadjuvante para tratamento de câncer de mama: busca por um teste preditivo
• Beneficiário: Andréia de Melo Porcari
• Modalidade de apoio: Auxílio à Pesquisa - Regular