Using the framework of aquaphotomics, we have sought to understand the changes within the water structure of kiwifruit juice occurring with changes in temperature. The study focuses on the first (1300-1600 nm) and second (870-1100 nm) overtone regions of the OH stretch of water and examines temperature differences between 20, 25, and 30 °C. Spectral data were collected using a Fourier transform-near-infrared spectrometer with 1 mm and 10 mm transmission cells for measurements in the first and second overtone region, respectively. Water wavelengths affected by temperature variation were identified. Aquagrams (water spectral patterns) highlight slightly different responses in the first and second overtone regions. The influence of increasing temperature on the peak absorbance of the juice was largely a lateral wavelength shift in the first overtone region and a vertical amplitude shift in the second overtone region of water. With the same data set, we investigated the use of external parameter orthogonalisation (EPO) and extended multiple scatter correction (EMSC) pre-processing to assist in building temperature-independent partial least square regression models for predicting soluble solids concentration (SSC) of kiwifruit juice. The interference component selected for correction was the first principal component loading measured using pure water samples taken at the same three temperatures (20, 25, and 30 °C). The results show that the EMSC method reduced SSC prediction bias from 0.77 to 0.1 °Brix in the first overtone region of water. Using the EPO method significantly reduced the prediction bias from 0.51 to 0.04 °Brix, when applying a model made at one temperature (30 °C) to measurements made at another temperature (20 °C) in the second overtone region of water.
Keywords: Brix; aquaphotomics; extended multiplicative scatter correction (EMSC); external parameter orthogonalisation (EPO); kiwifruit juice; near infrared spectroscopy; soluble solids content.