Efficient Workflow for NMR Metabolomics Screening of Natural Products

NMR spectroscopy has significant qualities that make it an attractive tool for metabolomics and especially for natural products. These qualities include high reproducibility, simple sample preparation, compound specificity and quantitation. Traditionally, NMR has required sophisticated operators to operate and harvest valuable information from resulting NMR spectra. Also traditionally, studies of natural products rely heavily of purification strategies to simplify NMR spectra.

Our work focuses on the development of integrated NMR software solutions for evaluation of natural products metabolomics spectra, on crude extracts, with an aim to automate the spectral evaluation process. Dereplication and identification of key metabolites in crude extracts are accomplished in automation using various automatically defined line fitting algorithms. Limit of detection calculation are utilized to establish minimal reportable quantity of key components. Taxonomic classification is achieved using scaling function routines allowing for consistent or highly variable spectra. This allows customization for the species or material studied.

This poster will show the software development through a series of natural product examples. The aim is to develop an automated work flow for analysis of these spectra for operators of various skill levels including (1) metabolomics researchers and (2) quality control technicians. NMR assists the researcher with accurate component identification. NMR analysis of natural health products may lead to improved quality, labelling and product consistency.