Physically motivated derivative-based chemometric workflow for screening-level copper estimation from raw X-ray fluorescence spectra

Code and raw MCA spectra for the manuscript: "Physically motivated derivative-based chemometric workflow for screening-level copper estimation from raw X-ray fluorescence spectra" Prepared for submission to Geostandards and Geoanalytical Research. This repository contains:- calibration.py: full Python workflow (derivative descriptors, PLS model, evaluation)- data/: 162 MCA spectra (81 samples × 2 beams) + 4 reference Excel files + sample_mapping.csv- SI Tables/: Supplementary Tables S1–S12 (xlsx)- README.md: usage and output description- requirements.txt: Python dependencies- LICENSE: CC-BY 4.0 The workflow is intended for screening-level Cu estimation, not for certified analytical accuracy.