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2D correlation spectroscopy and multivariate curve resolution in analyzing pH-dependent evolving systems monitored by
Josef Diewok1, María Jose Ayora-Cañada, Bernhard Lendl
1Institute of Chemical Technologies and Analytics, Vienna University of Technology, Austria.
Analytical Chemistry
|October 17, 2002
Summary
Multivariate curve resolution (MCR) and 2D correlation spectroscopy (2D-CoS) analyzed evolving spectroscopic data. MCR provided direct chemical species information, while 2D-CoS required more interpretation for dynamic chemical processes.
Area of Science:
- Analytical Chemistry
- Chemometrics
- Spectroscopy
Background:
- Evolving spectroscopic data sets are common in dynamic chemical processes.
- Analyzing these data requires robust chemometric techniques.
- Organic acids in aqueous solution present a relevant case study for spectral analysis.
Purpose of the Study:
- To evaluate and compare Multivariate Curve Resolution (MCR) and 2D correlation spectroscopy (2D-CoS) for analyzing dynamic mid-infrared spectroscopic data.
- To assess the practical applicability and interpretability of MCR versus 2D-CoS in chemical analysis.
- To validate findings using both experimental and simulated data sets.
Main Methods:
- Application of Multivariate Curve Resolution (MCR) to mid-infrared spectroscopic data.
- Utilization of 2D correlation spectroscopy (2D-CoS), including sample-sample correlation.
- Analysis of titrations of organic acids in aqueous solution.
- Comparison using experimental and simulated data sets.
Main Results:
- Both MCR and 2D-CoS were applied to analyze spectral variations in evolving data.
- MCR yielded information directly relatable to chemical species.
- 2D-CoS results generally necessitated more in-depth interpretation.
Conclusions:
- MCR offers a more direct route to identifying chemical species in dynamic processes.
- 2D-CoS provides valuable insights but requires careful interpretation.
- The findings are applicable to various evolving data encountered in analytical chemistry, including reactions and separations.