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

Abstract

Introduction Technological advancements enabled the analyses of limited sample volumes on 1 H 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 1 H NMR spectra of limited volume samples. Method Aliquots of a pooled African elephant serum sample were analyzed using standard and reduced volumes. Perfor mance 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 1 H NMR data analyses.