PyINETA: Open-source platform for INADEQUATE-JRES integration in NMR metabolomics.

ABSTRACT: Annotating compounds with high confidence is a critical element in metabolomics. ¹³C-detection NMR experiment INADEQUATE (incredible natural abundance double-quantum transfer experiment) stands out as a powerful tool for structural elucidation, whereas this valuable experiment is not often included in metabolomics studies. This is partly due to the lack of community platform that provides structural information based INADEQUATE. Also, it is often the case that a single study uses various NMR experiments synergistically to improve the quality of information or balance total NMR experiment time, but there is no public platform that can integrate the outputs of INADEQUATE and other NMR experiments either. Here, we introduce PyINETA, Python-based INADEQUATE network analysis. PyINETA

SUBMITTER: Taujale R 

PROVIDER: S-EPMC11257532 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature