Forecasting wine phenolic composition from infrared spectra of grapes extracts and monitoring of fermentations with optimised time-specific prediction models

Incorporating monitoring and forecasting technologies has the potential to enhance the different aspects of winemaking. By monitoring certain chemical parameters, it is possible to evaluate the progress of the fermentation and phenolic extraction, while also detecting deviations from expected behaviour. This study aims to investigate the development of a rapid forecasting method and different strategies to improve the accuracy of process monitoring. The first part involves the introduction of partial least squares (PLS) calibration models able to forecast the trajectories of phenolic extraction during fermentation using grape extract spectra. Additionally, novel methods for reoptimizing calibration models are proposed, with the intention of increasing the prediction accuracy. Whilst this method is transferable to PLS models, principal component regression (PCR) models were used instead as a more simplistic way to test the new methods. First, dynamic PCR linear regression coefficients were adapted over time to capture the compound evolution in the wine matrix. Secondly, PCR calibration models were reoptimized using interpolated spectral and reference data. The forecasting PLS calibration models have shown promising results for total anthocyanin content (mg/L), colour density, polymeric pigments (mg/L), MCP tannins (mg/L), and total phenolic index with overall R2 values on the validation set above 0.6, and low RSMEV values. Using interpolated data to re-optimise models was found to be more effective than global models or those using the calculated regression coefficients methods for predicting the concentration of a particular compound at a certain time point. While R2 values are suboptimal for all considered PCR models, in 72% of the cases analysed, the interpolation method for re-optimisation showed RMSEV values between 6% and 83% lower than those reported for a more traditional PCR model and other re-optimisation strategies. Interpolated models have shown consistency in predicting values, along with good performance metrics, indicating that they could be applied to samples for which calibration models do not exist.