data.mat contains Matlab variables, each of which have been exported as individual .csv files too.
Notes on filenames and Matlab variables:
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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
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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
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Reference solubility data:
sol_grav Gravimetric solubility data
sol_crystalline Solubility determined using the Crystalline