Application of tBTEM and other multivariate techniques to quantitative in-situ UV-Vis measurements
Systematic methods and tools for managing the complexity
Process Analytical Technology - PAT (T4-6)
Keywords: In-situ UV-Vis spectroscopy; Multiple perturbations; tBTEM;
One recently proposed self-modeling curve resolution algorithm, two-band targeting entropy minimization (tBTEM), was applied to UV-Vis spectral analysis, to blind recovery of pure spectra and to calculate the concentrations from their linear mixtures. 9 spectra were collected in one semi-batch experiment with multiple perturbations of three highly-overlapping dyes, namely, bromophenol blue sodium salt, bromocresol green sodium salt and methyl orange. Good estimated pure spectra, compared to experimental references, were recovered without any a priori information. This result demonstrated that tBTEM can be successfully used to reconstruct the pure component spectra from broad and highly overlapping spectral data.
This work complements and extends previous work on the deconvolutions of FTIR [1], Raman [2] and MS [3] data based on an information entropy minimization concepts.
[1] E. Widjaja, C.Z. Li, M. Garland, Organometallics 21(9) (2002) 1991; C.Z. Li, E. Widjaja, W. Chew, M. Garland, Angew. Chem. Int. Ed. 41(20) (2002) 3786.
[2] L. R. Ong, E. Widjaja, R. Stanforth, M. Garland. J. Raman Spectrosc. 34 (4) (2003) 282.
[3] H.J. Zhang, M. Garland, Y.Z. Zeng, P. Wu, J. Am. Soc. Mass Spectrom. 14 (11) (2003) 1295.
Presented Wednesday 19, 11:40 to 12:00, in session Process Analytical Technology - PAT (T4-6).
