Comparative analysis between two R-based software for peak annotation in untargeted metabolomics data

Identifier:  TFG:6577

Handle: https://hdl.handle.net/20.500.11797/TFG6577

Authors:  Vall Carabasa, Júlia

Abstract:
Metabolite identification is a challenging task in untargeted liquid chromatography-mass spectrometry-based metabolomics. Annotation, the process of associating ion features with molecules, is crucial for identifying metabolites. This study compared two popular software programs, CAMERA and CliqueMS, for peak annotation using the R programming language. Various functions from these packages were used to annotate adducts, neutral losses, and isotopes in 29 samples. Pseudospectra associated with each feature group were evaluated using reference metabolite spectra from the NIST database. The software selection depends on sample properties and experimental objectives. CliqueMS provides detailed annotation, while CAMERA pseudospectra align more accurately with reference spectra, improving metabolite identification.