Pre-processing ensembles with response oriented sequential alternation calibration (PROSAC): A step towards ending the pre-processing search and optimization quest for near-infrared spectral modelling

Abstract

Ensemble pre-processing is emerging as a potential tool to avoid the tiring pre-processing selection and optimization task in near-infrared (NIR) spectral modelling. Furthermore, differently pre-processed data may carry complementary information, hence, ensemble pre-processing may represent the best suited modelling option to extract all the useful information from differently pre-processed data. Recently, multi-block techniques such as sequential (SPORT) and parallel (PORTO) orthogonalized partial least squares regression were proposed to extract complementary information present in differently pre-processed data. Although such multi-block techniques allowed efficient modelling of differently pre-processed data blocks, depending on the approach, challenges related to choosing block order, parameter tuning, block scaling and optimization time requirements still must be dealt with. To cope with such issues, the present study proposes the use of a recently developed faster, block order independent and scale independent, multi-block data modelling technique called response-oriented sequential alternation (ROSA) to process the multi-block data generated by differently pre-processing the same NIR data. This new method is called PROSAC, i.e., pre-processing ensembles with ROSA calibration. The potential of the approach is demonstrated on five real NIR spectral datasets. Furthermore, as baselines for comparison, partial least squares regression was done on individually pre-processed data sets, and using two multi-block pre-processing fusion approaches, i.e., SPORT and PORTO. The ensemble pre-processing with ROSA achieved either better performance compared to the baseline methods or achieved comparable performance without the need to worry about the pre-processing order, the scaling of data after pre-processing and optimization time requirements. PROSAC can be considered as a general tool for the ensemble pre-processing for NIR data modelling. • The method was compared with recent novel multi-block pre-processing ensemble tools. • The method is fast, order and block scale independent thus complements pre-processing ensembles. • The method was evaluated on five NIR spectroscopy datasets. • The method eliminates the need for pre-processing selection.