Evaluation of Approaches for Quantitative Targeted Profiling of Complex Compositions using 1D 1H NMR Spectroscopy
NMR-based profiling of low molecular weight (LMW) compounds provides an ‘unbiased’ and broad view on the composition of foods and biofluids and has been proven beneficial to control the quality and safety of foods as well as to assess the effect of foods/nutrients in biological systems. The quantification of LMW compounds from 1D 1H NMR profiles has recently gained in importance for the analysis of complex mixtures, yet still suffers from major hurdles such as signal overlap preventing the accurate integration of NMR signals. Spectral fitting of overlaid signals in 1D 1H NMR profiles is a promising approach and relies on fitting procedures based on certain constraints, prior knowledge, iterative procedures and convergence criteria. In this workshop report, the most relevant features of two commercially available software packages, namely Chenomx NMR Suite and PERCH NMR software, are discussed. Both softwares are powerful programs to accurately and reproducibly quantify compounds from complex mixtures, because they are able to fit and deconvolute complex lineshapes. The user-friendliness and the comprehensive (quantitative) library of metabolites make Chenomx NMR Suite attractive, especially for non-NMR experts. In comparison, the total lineshape fitting in PERCH NMR Software is more sophisticated and can be applied in automation. In conclusion, Chenomx NMR Suite is particularly useful for small data sets comprising of mixtures with large variations in composition and concentrations, while PERCH NMR Software is the preferred program for large data sets with moderate variations.