Abstract
Vibrational spectra are commonly used to study molecular interactions in solutions. However, the data analysis is often demanding and requires significant experience in order to obtain meaningful results. This study demonstrates that principal component analysis (PCA) can serve as an unsupervised tool for initial screening of non-ideal mixture systems. Taking the aqueous solutions of dimethyl sulfoxide (DMSO) as an example, PCA revealseasily and fastthe two prominent stoichiometries at 1:2 and 1:1 molar DMSO:water ratio and significantly outperforms elaborate spectral profile analysis or common algorithms as indirect hard modeling (IHM) or multivariate curve resolution (MCR). The corresponding molecular 1:1 and 1:2 clusters are known to be dominating configurations in the solutions.
Original language | English |
---|---|
Pages (from-to) | 795-800 |
Number of pages | 6 |
Journal | ChemPhysChem |
Volume | 19 |
Issue number | 7 |
Early online date | 23 Feb 2018 |
DOIs | |
Publication status | Published - 5 Apr 2018 |
Keywords
- chemometrics
- hydrogen bonds
- molecular clusters
- solvent mixtures
- vibrational spectroscopy
- DIMETHYL-SULFOXIDE
- HYDROGEN-BONDS
- WATER
- SPECTROSCOPY
- DMSO
- MIXTURES
- CURVE