Non-targeted detection of chemical contamination in carbonated soft drinks using NMR spectroscopy, variable selection and chemometrics.

An efficient method for detecting malicious and accidental contamination of foods has been developed using a combined 1H nuclear magnetic resonance (NMR) and chemometrics approach. The method has been demonstrated using a commercially available carbonated soft drink, as being capable of identifying atypical products and to identify contaminant resonances. Soft-independent modelling of class analogy (SIMCA) was used to compare 1H NMR profiles of genuine products (obtained from the manufacturer) against retail products spiked in the laboratory with impurities. The benefits of using feature selection for extracting contaminant NMR frequencies were also assessed. Using example impurities (paraquat, p-cresol and glyphosate) NMR spectra were analysed using multivariate methods resulting in detection limits of approximately 0.075, 0.2, and 0.06 mM for p-cresol, paraquat and glyphosate, respectively. These detection limits are shown to be approximately 100-fold lower than the minimum lethal dose for paraquat. The methodology presented here is used to assess the composition of complex matrices for the presence of contaminating molecules without a priori knowledge of the nature of potential contaminants. The ability to detect if a sample does not fit into the expected profile without recourse to multiple targeted analyses is a valuable tool for incident detection and forensic applications.

Quantitation of the main constituents of some authentic grape-seed oils of different origin.

This paper describes the composition of 30 grape-seed oils obtained from France, Italy, and Spain during 2002-2003. Oils were extracted from the seeds using small-scale industrial solvent extraction equipment and analyzed in their unrefined state using standard methods for fatty acids, fatty acids in the triacylglycerol 2-position, tocopherols and tocotrienols, triglycerides, sterols, steradienes, and iodine value. Values for the composition of the sterols, triglycerides, fatty acids, iodine value, and tocopherol composition were generally in good agreement with the results of previous similar surveys. Steradienes (stigmastadiene, campestadiene, stigmastatriene, and campestatriene) were detected in the oil and were probably formed from sterols during the extraction process.

Quantitation of the main constituents of some authentic sesame seed oils of different origin.

This paper describes the composition of sesame seed oils obtained from seeds collected from five countries that are major suppliers of traded sesame seed oil. Oils were extracted from the seeds using small-scale industry pressing equipment and analyzed using standard methods for fatty acids, fatty acids in the triglyceride 2-position, tocopherols and tocotrienols, triglycerides, sterols, steradienes, and iodine value. Values for the composition of the sterols, triglycerides, fatty acids, iodine value, and tocopherol composition were generally in good agreement with the results published elsewhere. All of the oils from roasted seeds contained low levels of the sterol degradation products stigmasta-3,5-diene and campesta-3,5-diene, which were probably formed by dehydration of the parent sterols during roasting.

Study of the main constituents of some authentic hazelnut oils.

This paper describes the composition of authentic hazelnut oils obtained from nuts collected from five countries that are major suppliers of hazelnut oil. Oils were analyzed using standard methods for fatty acids, fatty acids in the triacylglycerol 2-position, tocopherols and tocotrienols, triacylglycerols, sterols, steradienes, and iodine value. The results were generally in good agreement with those of other publications. Tocotrienols, previously unreported in hazelnut oil, were detected in one sample. There were no major differences in the composition of oils from different countries. Roasting the nuts prior to pressing had little effect on oil composition.

Study of the main constituents of some authentic walnut oils.

This paper describes the composition of walnut oils obtained from nuts collected from seven countries that are major suppliers of walnut oil. Oils were extracted from the nuts using small-scale industry pressing equipment and analyzed using standard methods for fatty acids, fatty acids in the triacylglycerol 2-position, tocopherols and tocotrienols, triacylglycerols, sterols, steradienes, and iodine value. Values for the composition of the sterols, triacylglycerols, fatty acids, iodine value, and tocopherol composition were generally in good agreement with the results of previous similar surveys. Tocotrienols were not detected in any sample. Steradienes (stigmastadiene, campestadiene, stigmastatriene, and campestatriene) were not detected in any oil.