NMR as a tool for compound identification in mixtures.

Introduction: Natural products and metabolomics are intrinsically linked through efforts to analyze complex mixtures for compound annotation. Although most studies that aim for compound identification in mixtures use MS as the main analysis technique, NMR has complementary advances that are worth exploring for enhanced structural confidence. Objective: This review aimed to showcase a portfolio of the main tools available for compound identification using NMR. Materials and Methods: COLMAR, SMART‐NMR, MADByTE, and NMRfilter are presented using examples collected from real samples from the perspective of a natural product chemist. Data are also made available through Zenodo so that readers can test each case presented here. Conclusion: The acquisition of 1H NMR, HSQC, TOCSY, HSQC‐TOCSY, and HMBC data for all samples and fractions from a natural products study is strongly suggested. The same is valid for MS analysis to create a bridged analysis between both techniques in a complementary manner. The use of NOAH supersequences has also been suggested and demonstrated to save NMR time. This review highlights the tools available for compound identification using NMR in natural product chemistry. The tools discussed include COLMAR, SMART‐NMR, MADByTE, and NMRfilter, and examples are presented using real samples. The acquisition of various NMR data, such as 1H NMR, HSQC, TOCSY, HSQC‐TOCSY, and HMBC data, is strongly recommended for natural product studies. The use of NOAH supersequences is also suggested to save NMR time, and an example is provided to demonstrate this. [ABSTRACT FROM AUTHOR]