Evaluating line-broadening factors on a reference spectrum as a bucketing method for NMR based metabolomics.

ABSTRACT: Metabolomics based nuclear magnetic resonance (NMR) is widely used in disease mechanism analysis and drug discovery. One of the most important factors in NMR based metabolomics study is the accuracy of spectra bucketing which plays a critical role in data interpretation. Though various methods have been developed for automatic bucketing, the most popular approach is still the traditional rectangular bucketing method which is mainly due to the requirement of user expertise for the automatic bucketing methods. In this study, we developed a new automatic bucketing method that not only efficiently increases peak bucketing accuracy but also allows the bucketing process to be conveniently visualized and adjusted by the end-users. This method applied the line broadening (lb) factor to the average

SUBMITTER: Wang B 

PROVIDER: S-EPMC7484314 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature