LipidMS 3.0: an R-package and a web-based tool for LC-MS/MS data processing and lipid annotation.

Autores de IIS La Fe

• María Isabel Alcoriza Balaguer

  Autor

• Juan Carlos García Cañaveras

  Autor

• Francisco Javier Ripoll Esteve

  Autor

• Marta Isabel Roca Marugán

  Autor

• 

  Agustín Gerardo Lahoz Rodríguez

  Autor

Grupos

• Unidad de Biomarcadores y Medicina de Precisión (UBYMP)

Abstract

LipidMS was initially envisioned to use fragmentation rules and data-independent acquisition (DIA) for lipid annotation. However, data-dependent acquisition (DDA) remains the most widespread acquisition mode for untargeted LC-MS/MS-based lipidomics. Here we present LipidMS 3.0, an R package that not only adds DDA and new lipid classes to its pipeline, but also the required functionalities to cover the whole data analysis workflow from pre-processing (i.e., peak-peaking, alignment and grouping) to lipid annotation.

© The Author(s) 2022. Published by Oxford University Press. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Keywords

• MASS-SPECTROMETRY