PyINETA: Open-Source Platform for INADEQUATE-JRES Integration in NMR Metabolomics.

ABSTRACT: Robust annotation of compounds is a critical element in metabolomics. The ¹³C-detection NMR experiment incredible natural abundance double-quantum transfer experiment (INADEQUATE) stands out as a powerful tool for structural elucidation, but this valuable experiment is not often included in metabolomics studies. This is partly due to the lack of a community platform that provides structural information based on 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 with other NMR experiments. Here, we introduce PyINETA, a Python-based INADEQUATE network analysis. PyINETA is an ope

SUBMITTER: Taujale R 

PROVIDER: S-EPMC11618735 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature