To also evaluate the effect of data (pre)-treatment algorithms on downstream chemometric models, different scaling and transformation methods were applied on the data matrix created using Method 1 (Section 3.1, Table 1). The scaling methods explored are center (Ctr), autoscaling (also termed unit variance (UV)), and Pareto, and the transformation methods used were logarithmic and power transformation (the formulae are described in the experimental section). To avoid confusion, the definitions for scaling and transformation methods used are those in the SIMCA manual (User’s Guide to SIMCA 13, 2012), which are also related to descriptions found in the cited literature .