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MetS: an interactive application to identify metabolites in liquid chromatography-mass spectrometry experiments with data independent acquisition
MetS: una aplicación interactiva para identificar metabolitos en experimentos de cromatografía líquida-espectrometría de masas con adquisición independiente de datos
DOI:
https://doi.org/10.15446/dyna.v92n237.114477Palabras clave:
application, metabolomics, metabolite identification, LC-MS/MS, data-independent acquisition (en)aplicación, metabolómica, identificación de metabolitos, LC-MS/MS, adquisición independiente de datos (es)
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Liquid chromatography-tandem mass spectrometry (LC-MS/MS) with data-independent acquisition (DIA) enables the detection of metabolites in biological samples. However, identifying metabolites from DIA data remains challenging due to the complexity of the data. This work presents "Metabolomic Search" (MetS), a software application developed to facilitate metabolite identification in DIA experiments. The application supports filtering, correlation analysis, and similarity scoring algorithms to match DIA data to user-provided metabolite mass-to-charge ratios and fragmentation patterns. The graphical user interface is straightforward and intuitive, allowing easy data uploading, parameter configuration, and results exploration. Tests on different Solanaceae samples demonstrated successful identification of target metabolites such as scopolamine. By enabling rapid compound screening, MetS can support metabolomic based research in pharmaceutical, biotechnological, and clinical domains. The availability of this open-source tool could help address the pressing need for metabolite annotation in increasingly prevalent DIA experiments.
La cromatografía líquida-espectrometría de masas en tándem (LC-MS/MS) con adquisición independiente de datos (DIA) permite la detección de metabolitos en muestras biológicas. Sin embargo, identificar metabolitos a partir de datos DIA sigue siendo un desafío debido a la complejidad de los datos. Este trabajo presenta "Metabolomic Search" (MetS), una aplicación de software desarrollada para facilitar la identificación de metabolitos en experimentos DIA. La aplicación admite algoritmos de filtrado, análisis de correlación y puntuación de similitud para hacer coincidir los datos de DIA con las relaciones masa-carga de metabolitos y los patrones de fragmentación proporcionados por el usuario. La interfaz gráfica de usuario es sencilla e intuitiva y permite cargar datos, configurar parámetros y explorar resultados fácilmente. Las pruebas en diferentes muestras de Solanaceae demostraron una identificación exitosa de metabolitos objetivo como la escopolamina. Al permitir la detección rápida de compuestos, MetS puede respaldar la investigación basada en metabolómica en los dominios farmacéutico, biotecnológico y clínico. La disponibilidad de esta herramienta de código abierto podría ayudar a abordar la necesidad apremiante de anotación de metabolitos en experimentos DIA cada vez más frecuentes.
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