Evaluation of BAYESIL for automated annotation of 1H NMR data using limited sample volumes: application to African elephant serum

Abstract

Abstract Introduction Technological advancements enabled the analyses of limited sample volumes on 1H NMR. Manual spectral profiling of the data is, however, complex, and timely. Objective To evaluate the performance of BAYESIL for automated identification and quantification of 1H NMR spectra of limited volume samples. Method Aliquots of a pooled African elephant serum sample were analyzed using standard and reduced volumes. Performance was evaluated on confidence scores, non-detects and laboratory CV. Results Of the 47 compounds detected, 28 had favorable performances. The approach could differentiate samples based on biological variation. Conclusions BAYESIL is valuable for limited sample 1H NMR data analyses.