Infrared Spectroscopy


Abstract Examples

He J, Rodriguez-Saona LE, Giusti MM. Mid-infrared spectroscopy for juice authentication – rapid differentiation of commercial juices. J Agric Food Chem 2007.

The determination of food authenticity is a crucial issue for food quality and safety. Midinfrared spectroscopy provides rapid chemical profiling of agricultural products and could become an effective tool for authentication when coupled to chemometrics. This study developed a simple protocol for classifying commercial juices using attenuated total reflectance infrared spectroscopy. Spectra from a total of 52 juices together with their extracted sugar-rich and phenol-rich fractions were obtained to construct multivariate models [hierarchical cluster analysis (HCA) and soft independent modeling of class analogy (SIMCA)] for pattern recognition analysis and prediction. Spectra of the sugar-rich fraction, comprised primarily of sugars and simple acids, almost superimposed the whole juice spectra. Solid-phase extraction enriched phenol compounds and provided signature-like spectral information that substantially improved the SIMCA modeling power over the whole juice or sugar-rich fraction models and allowed for the differentiation of juices with different origins. Zero percent misclassification was achieved by the phenol-rich fraction model. HCA successfully recognized the natural grouping of juices based on ingredients similarity. The infrared technique assisted by a simple fractionation and chemometrics provided a promising analytical method for the assurance of juice quality and authenticity.


Halim Y, Schwartz SJ, Francis DM, Baldauf NA, Rodriguez-Saona LE. Direct determination of lycopene content in tomatoes (Lycopersicon esculentum) by attenuated total reflectance infrared spectroscopy and multivariate analysis. J AOAC Int 2006.

Lycopene is a potent antioxidant that has been shown to play critical roles in disease prevention. Efficient assays for detection and quantification of lycopene are desirable as alternatives to time- and labor-intensive methods. Attenuated total reflectance infrared (ATR-IR) spectroscopy was used for quantification of lycopene in tomato varieties. Calibration models were developed by partial least-squares regression (PLSR) using quantitative measures of lycopene concentration from liquid chromatography as reference method. IR spectra showed a distinct marker band at 957 cm(-1) for trans Carbon-Hydrogen (CH) deformation vibration of lycopene. PLSR models predicted the lycopene content accurately and reproducibly with a correlation coefficient (sigma) of 0.96 and standard error of cross-validation <0.80 mg/100 g. ATR-IR spectroscopy allowed for rapid, simple, and accurate determination of lycopene in tomatoes with minimal sample preparation. Results suggest that the ATR-IR method is applicable for high-throughput quantitative analysis and screening for lycopene in tomatoes.