title: Application of two-dimensional correlation spectroscopy to chemometrics: self-modeling curve resolution analysis of spectral data sets.
abstract: This paper demonstrates the use of two-dimensional (2D) correlation spectroscopy in conjunction with alternating least squares (ALS) based self-modeling curve resolution (SMCR) analysis of spectral data sets. This iterative regression technique utilizes the non-negativity constraints for spectral intensity and concentration. ALS-based SMCR analysis assisted with 2D correlation was applied to Fourier transform infrared (FT-IR) spectra of a polystyrene/methyl ethyl ketone/deuterated toluene (PS/MEK/d-toluene) solution mixture during the solvent evaporation process to obtain the pure component spectra and then the time-dependent concentration profiles of these three components during the evaporation process. We focus the use of asynchronous 2D correlation peaks for the identification of pure variables needed for the initial estimates of the ALS process. Choosing the most distinct bands via the positions of asynchronous 2D peaks is a viable starting point for ALS iteration. Once the pure variables are selected, ALS regression can be used to obtain the concentration profiles and pure component spectra. The obtained pure component spectra of MEK, d-toluene, and PS matched well with known spectra. The concentration profiles for components looked reasonable.
authors.affiliation: Department of Chemistry, Pohang University of Science and Technology, San 31, Hyojadong, Pohang 790-784, Korea. ymjung@postech.ac.kr
authors.forename: Young
authors.initials: Y
authors.lastname: Jung Mee
authors.forename: Seung
authors.initials: S
authors.lastname: Kim Bin
authors.forename: Isao
authors.initials: I
authors.lastname: Noda
mesh_terms: D000465:Algorithms; D002074:Butanones / Q000032:analysis / Q000737:chemistry; D002623:Chemistry Techniques, Analytical / Q000379:methods; D045424:Complex Mixtures / Q000032:analysis* / Q000737:chemistry*; D003198:Computer Simulation; D016018:Least-Squares Analysis; D008956:Models, Chemical; D015233:Models, Statistical; D011137:Polystyrenes / Q000032:analysis / Q000737:chemistry; D025341:Principal Component Analysis; D015203:Reproducibility of Results; D012680:Sensitivity and Specificity; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D013223:Statistics as Topic; D014050:Toluene / Q000032:analysis / Q000737:chemistry
chemical_list: D002074:Butanones; D045424:Complex Mixtures; D011137:Polystyrenes; D014050:Toluene; C005222:methylethyl ketone