Spectral Model eXplainer: a chemically-grounded explainability framework for spectral-based machine learning models

Spectral-based machine learning models have been increasingly deployed in chemometrics and spectroscopy, where predictive accuracy is as important as explainability. Current employed eXplainable Artificial Intelligence (XAI) methods are largely adapted from tabular or generic multivariate domains, assigning relevance to isolated spectral variables rather than to the chemically meaningful spectral zones. Widely adopted tools such as SHapley Additive exPlanations (SHAP), Permutation Feature Importance (PFI), and Variable Importance in Projection scores (VIP) were not designed for the physical continuity and high collinearity of spectral data, and their variable-level outputs require post-hoc aggregation to recover zone-level information. This study introduces the Spectral Model eXplainer (SMX), a post-hoc, global, model-agnostic XAI framework that explains spectral classifiers through expert-informed spectral zones. SMX summarizes each zone via PCA, defines quantile-based logical predicates, estimates predicate relevance with perturbation in stochastic subsamples, and aggregates bag-wise rankings in a directed weighted graph summarized by Local Reaching Centrality. A key component is threshold spectrum reconstruction, which back-projects predicate boundaries to the original spectral domain in natural measurement units, enabling direct visual comparison with measured spectra. The method was evaluated on eight real spectral datasets (six based on X-ray Fluorescence--XRF and two based on Gamma-ray Spectrometry) and one synthetic benchmark with known gr

Improved prediction of soil properties with Multi-target Stacked Generalisation on EDXRF spectra

Machine Learning (ML) algorithms have been used for assessing soil quality parameters along with non-destructive methodologies. Among spectroscopic analytical methodologies, energy dispersive X-ray fluorescence (EDXRF) is one of the more quick, environmentally friendly and less expensive when compared to conventional methods. However, some challenges in EDXRF spectral data analysis still demand more efficient methods capable of providing accurate outcomes. Using Multi-target Regression (MTR) methods, multiple parameters can be predicted, and also taking advantage of inter-correlated parameters the overall predictive performance can be improved. In this study, we proposed the Multi-target Stacked Generalisation (MTSG), a novel MTR method relying on learning from different regressors arranged in stacking structure for a boosted outcome. We compared MTSG and 5 MTR methods for predicting 10 parameters of soil fertility. Random Forest and Support Vector Machine (with linear and radial kernels) were used as learning algorithms embedded into each MTR method. Results showed the superiority of MTR methods over the Single-target Regression (the traditional ML method), reducing the predictive error for 5 parameters. Particularly, MTSG obtained the lowest error for phosphorus, total organic carbon and cation exchange capacity. When observing the relative performance of Support Vector Machine with a radial kernel, the prediction of base saturation percentage was improved in 19%. Finally, the proposed method was able to reduce the average error from 0.67 (single-target) to 0.64 analysing all targets, representing a global improvement of 4.48%.