DOI: 10.15129/01321c72-321f-4f55-8541-7f0644a6081f
title: Data for: "Temperature correction of spectra to improve solute concentration monitoring by in situ ultraviolet and mid-infrared spectrometries towards isothermal local model performance"

description: data.mat contains Matlab variables, each of which have been exported as individual .csv files too. Notes on filenames and Matlab variables: -------------------------------------------- UV data: UV_nm wavelength for UV data UV_cal_X UV calibration data, each row corresponding to a spectrum UV_cal_T corresponding temperature for UV_cal_X UV_cal_Y corresponding [LAA] (in g LAA/ 100 g solvent) for UV_cal_X UV_cal_X_ddx first derivative applied to UV_cal_X (15 pt, 2nd order, full range) UV_cal_X_LSS UV_cal_X after transforming to 50 °C by LSS (2 components, range 215-285 nm) UV_val_X_05 UV validation data, [LAA] = 5 g / 100 g solvent at 20 °C UV_val_X_15 UV validation data, [LAA] = 15 g / 100 g solvent at 65 °C UV_val_Y_05 corresponding [LAA] (in g LAA / 100 g solvent) for UV_val_X_05 UV_val_Y_15 corresponding [LAA] (in g LAA / 100 g sovlent) for UV_val_X_15 UV_val_T_05 corresponding temperature for UV_val_X_05 UV_val_T_15 corresponding temperature for UV_val_X_15 UV_val_X_05_ddx first derivative applied to UV_val_X_05 (15 pt, 2nd order, full range) UV_val_X_15_ddx first derivative applied to UV_val_X_15 (15 pt, 2nd order, full range) UV_val_X_05_LSS UV_val_X_05 after transforming to 50 °C by LSS (2 components, range 215-285 nm) UV_val_X_15_LSS UV_val_X_15 after transforming to 50 °C by LSS (2 components, range 215-285 nm) UV_val_Y_05_mc predicted [LAA] from model using mean centring only on UV_val_X_05 UV_val_Y_15_mc predicted [LAA] from model using mean centring only on UV_val_X_15 UV_val_Y_05_ddx predicted [LAA] from first derivative model on UV_val_X_05_ddx UV_val_Y_15_ddx predicted [LAA] from first derivative model on UV_val_X_15_ddx UV_val_Y_05_LSS predicted [LAA] from UV_val_X_05_LSS UV_val_Y_15_LSS predicted [LAA] from UV_val_X_15_LSS UV_sol_X UV data from solubility experiment, each row corresponding to a spectrum UV_sol_T corresponding temperature for UV_sol_X UV_sol_X_ddx first derivative applied to UV_sol_X (15 pt, 2nd order, full range) UV_sol_X_LSS UV_sol_X after transofrming to 50 °C by LSS (2 components, range 215-285 nm) UV_sol_Y_ddx predicted [LAA] from UV_sol_X_ddx UV_sol_Y_LSS predicted [LAA] from UV_sol_X_LSS UV_sol_num_T column 1 is spectrum (row) number of sol variable and for corresponding temperature in column 2 -------------------------------------------- IR data: IR_wvnm wavenumber for IR data IR_cal_X IR calibration data, each row corresponding to a spectrum IR_cal_T corresponding temperature for IR_cal_X IR_cal_Y corresponding [LAA] (in g LAA/ 100 g solvent) for IR_cal_X IR_cal_X_ddx first derivative applied to UV_cal_X (7 pt, 2nd order, full range) IR_cal_X_LSS IR_cal_X_ddx after transforming to 50 °C by LSS (2 components, range 1831-709 cm-1, first derivative spectra) IR_val_X_05 IR validation data, [LAA] = 5 g / 100 g solvent at 20 °C IR_val_X_15 IR validation data, [LAA] = 15 g / 100 g solvent at 65 °C IR_val_Y_05 corresponding [LAA] (in g LAA / 100 g solvent) for IR_val_X_05 IR_val_Y_15 corresponding [LAA] (in g LAA / 100 g sovlent) for IR_val_X_15 IR_val_T_05 corresponding temperature for IR_val_X_05 IR_val_T_15 corresponding temperature for IR_val_X_15 IR_val_X_05_ddx first derivative applied to IR_val_X_05 (7 pt, 2nd order, full range) IR_val_X_15_ddx first derivative applied to IR_val_X_15 (7 pt, 2nd order, full range) IR_val_X_05_LSS UV_val_X_05_ddx after transforming to 50 °C by LSS (2 components, range 1831-709 cm-1) IR_val_X_15_LSS UV_val_X_15_ddx after transforming to 50 °C by LSS (2 components, range 1831-709 cm-1) IR_val_Y_05_mc predicted [LAA] from model using mean centring only on IR_val_X_05 IR_val_Y_15_mc predicted [LAA] from model using mean centring only on IR_val_X_15 IR_val_Y_05_ddx predicted [LAA] from first derivative model on IR_val_X_05_ddx IR_val_Y_15_ddx predicted [LAA] from first derivative model on IR_val_X_15_ddx IR_val_Y_05_LSS predicted [LAA] from IR_val_X_05_LSS IR_val_Y_15_LSS predicted [LAA] from IR_val_X_15_LSS IR_sol_X IR data from solubility experiment, each row corresponding to a spectrum IR_sol_T corresponding temperature for IR_sol_X IR_sol_X_ddx first derivative applied to IR_sol_X (7 pt, 2nd order, full range) IR_sol_X_LSS IR_sol_X_ddx after transofrming to 50 °C by LSS (2 components, 1831-709 cm-1) IR_sol_Y_ddx predicted [LAA] from IR_sol_X_ddx IR_sol_Y_LSS predicted [LAA] from IR_sol_X_LSS IR_sol_num_T column 1 is spectrum (row) number of sol variable and for corresponding temperature in column 2 -------------------------------------------- Reference solubility data: sol_grav Gravimetric solubility data sol_crystalline Solubility determined using the Crystalline