The determination of multi-components utilizing 1H NMR three-dimensional spectra combined Tchebichef moments

• Tchebichef moment method was firstly introduced to the analysis of 1H NMR 3D spectra.
• The overlapping spectra can be used for quantitative analysis by the proposed method.
• The obtained results were more accurate and reliable than that of traditional methods.
• Tchebichef moment method can be easily extended to the analysis of other 3D spectra.

The accurate quantification based on nuclear magnetic resonance (NMR) spectra is hampered because of the high degree of overlapping characterizing spectra. This paper firstly presented an approach to the simultaneous determination of the five compounds in mixtures by Tchebichef moment method based on the 1H NMR three-dimensional (3D) spectra with eight gradient levels, where existed the different degrees of overlapping 1H NMR signals. The performance of the obtained models was represented by means of the statistical parameters in terms of correlation coefficient and root mean squared error of calibration set as well as that of prediction set. Compared with partial least squares (PLS) regression and N-way partial least squares (N-PLS) methods, our method is more accurate and reliable, which is expected to be extended as an attractive method to quantify multiple target compounds in complex samples.