The application of Nuclear Magnetic Resonance (NMR) spectroscopy in the determination of nutrition labeling component data (NLCD) was investigated, with the intent of using this methodology as a primary method to calibrate FTIR instrumentation for NLCD confirmation or screening on a routine basis. Unlike previous NMR studies, this work used three strategies to attain accuracy and reproducibility of NLCD through: (i) appropriate setting of operational parameters for spectral acquisition; (ii) resonance selection by optimizing the signal in proportion to the nuclei population and (iii) integration of resonances by pre-defined fixed chemical shift ranges. Both of 13C NMR spectra and 1H NMR spectra were shown to provide robust and acceptable results on the condition of appropriate acquisition of spectra for quantization purposes and the adoption of standard procedures for spectral processing, integration and calculation purposes. A quantitative approach of NLCD including trans content was determined by the interpretation resonance signals of 13C's and 1H's from methylene groups presented in triglyceride complex of fats and oils. An alternative method based on partial-least-squares (PLS) calibrations was provided as well, the latter proved to be especially useful in dealing with overlapping bands frequently found in 1H spectra. With the diagnostic provided by PLS, the trans and cis signals were shown to be separated in 1H spectra. It is the premise for the trans fat determination based on 1H spectra. Unit conversion from mole to weight % was addressed and a solution was developed based on NMR data per se, without significant assumptions. Validation involving the analysis of three different lipid types (model triacylglycerols, refined and hydrogenated oils) demonstrated that NMR predictions of NLCD were in good agreement with those results either from samples' actual values as well as those obtained using GC and FTIR predictions. Thus with appropriate integration of instrumentation, software and spectral processing accessories, both 13C and 1H NMR can determine NLCD, but with the capability to determine trans, 1H NMR is more practical than 13C NMR due to its much shorter spectral acquisition time. Thus NMR can serve as a primary method for the calibration of FTIR instrumentation, a practical instrumental method for routine NLCD determination and screening.

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