Instrumental mass fractionation (IMF) of isotopic SIMS analyses (Cameca 1280HR, CRPG Nancy) was predicted by response surface methodology (RSM) for 18O/16O determinations of plagioclase, K-feldspar and quartz. The three predictive response surface models combined instrumental and compositional inputs. The instrumental parameters were: (i) X and Y position, (ii) LT1DefX and LT1DefY electrostatic deflectors, (iii) chamber pressure and, (iv) primary-ion beam intensity. The compositional inputs included: (i) anorthite content (An%) for the plagioclase model and, (ii) orthoclase (Or%) and barium (BaO%) contents for the K-feldspar model. The three models reached high predictive powers. The coefficients R2 and prediction-R2 were, respectively, 90.47% and 86.74% for plagioclase, 87.56% and 83.17% for K-feldspar and 94.29% and 91.59% for quartz. The results show that RSM can be confidently applied to IMF prediction in stable isotope SIMS analyses by the use of instrumental and compositional variables.

The dataset contains four files. File S1 corresponds to cathodoluminescence and BSE images of standard minerals. File S2 contains geochemical data of mineral standards ans samples obtained by SIMS and EPMA. File S3 contains the parameters used to obtain response surface models of IMF in mineral standards. File S4 is a response surface methodology tutorial.