Ecometabolic mixture design-fingerprints from exploratory multi-block data analysis in Coffea arabica beans from climate changes: Elevated carbon dioxide and reduced soil water availability

•ComDim allowed exploring chemical differences in ecometabolic fingerprints in coffee.•Climate changes in beans were evaluated by UV, NIR, 1H NMR, SWV, and FT-IR datasets.•Fatty acid, caffeine, trigonelline, glucose higher for current atmospheric CO2 levels.•Elevated CO2 levels increased quinic/chlorogenic acids, malic acid, kahweol/cafestol.•Coffee beans classified by k-NN according to CO2 level and water regime treatment.