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).
|Author||Youzhong LIU <[email protected]>|
|Maintainer||Youzhong LIU <[email protected]>|
|Package repository||View on GitHub|
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