GNPS - A Novel Approach of SWATH- based metabolomics analysis using HMDB spectral library

ABSTRACT: Metabolomics is recognized as a potential approach to paving new avenues for clinical diagnosis, molecular medicine, and therapeutic drug monitoring and development. The conventional metabolomics analysis pipeline depends on the IDA technique. Although powerful, it still suffers from stochastic, not reproducible ion selection across samples. Despite the presence of different metabolomics workbenches, metabolite identification remains tedious task and time-consuming. Consequently, SWATH acquisition has attracted much attention to overcome this limitation. In this article, a novel SWATH platform for data analysis has been developed with the generation of an accurate mass spectral library for metabolite identification using SWATH acquisition. The workflow was validated using the inclusion/ exclusion standard compounds list. The false-positive identification was 3.4% from the non-endogenous drugs with 96.6% specificity. The workflow has proven to overcome background noise despite the complexity of the SWATH sample. From HMDB, 1282 compounds were tested in various biological samples to demonstrate the feasibility of the workflow. The current study identified 377 compounds in positive and 303 in negative modes with 392 unique non-redundant metabolites. Finally, a free software tool, SASA, was developed to analyze SWATH acquired samples using the proposed pipeline.

INSTRUMENT(S): TripleTOF 5600+

ORGANISM(S): Homo Sapiens (ncbitaxon:9606)

SUBMITTER: Sameh Magdeldin  

PROVIDER: MSV000090242 | GNPS |

REPOSITORIES: GNPS