Multivariate curve resolution -alternating least squares augmented with partial least squares baseline correction applied to mid-IR laser spectra resolves protein denaturation by reducing rotational ambiguity

This record contains mid-IR spectra of a titration of beta-lactoglobulin with two detergents. Spectra are stored in the form of Matlab .mat files. More details on the data and data processing can be found in the associated publication.

F_smooth: Surfactant calibration spectra
initial_estimate_4c: Intitial estimate of spectra used for MCR-ALS
protein_spectra_new: Protein spectra obtained by subtracting the background surfactant titration spectra (surftitrationnewwvcorr) from the protein
titration spectra (prtntitrationnewwvcorr)
tit_concat_new_mcr: Input for standalone MCR-ALS
true_conc_sds_nis_pr_cal: Concentrations of SDS and C12E8 as well as protein used in training data for PLS