daniellyz/MergeION: Merge Scans from Multiple LC-MS/MS Raw Data Files

In tandem mass spectrometry-based metabolomics, automated structure identification is usually performed by spectral library search and in silico fragmentation (smart algorithms). For both approaches, the missing steps towards automation are the pre-processing and format conversion of raw chromatograms acquired in DDA (Data-driven acquisition) or targeted MS/MS-mode. As for, following steps are usually performed chromatogram by chromatogram, spectrum by spectrum in vendor software & text editors: selecting MS/MS scans, processing spectra, copying them along with metadata (e.g.ion mode, compound name...) into in-house database (for knowns) or structure identification software (for unknowns). Our package fills these gaps and enables: i) automated spectral library generation; ii) batch-processing LC-MS/MS data on commonly used structure elucidation software (CSI:FingerID, MSFinder, GNPS and Metfrag).

install.packages("remotes")
remotes::install_github("daniellyz/MergeION")