- Batch processing: peak-picking, grouping and alignment wrapped in batchdataProcessing(). Lipid annotation for msbatch objects simplified with annotatemsbatch().
- New lipid classes: plasmanyl and plasmenyl PC and PE, acylceramides and ceramides phosphate.
- GUI through shiny app running LipidMSapp().
- Improved graphical outputs for lipid annotation.
Citation:
If you use this software in your research, please cite:
- Alcoriza-Balaguer MI., et al. (2019) LipidMS: An R Package for Lipid Annotation in Untargeted Liquid Chromatography-Data Independent Acquisition-Mass Spectrometry Lipidomics. Anal Chem, 2019, 91(1), 836-845. doi:10.1021/acs.analchem.8b03409.
- LipidMS 3.0: an R-package and a web-based tool for LC-MS/MS data processing and lipid annotation. bioRxiv, 2022. doi.org/10.1101/2022.02.25.476005
References:
- Peak-picking algorithm has been imported from enviPick R-package (Martin Loos) (https://CRAN.R-project.org/package=enviPick)