Generalized two-dimensional correlation near-infrared spectroscopy and principal component analysis of the structures of methanol and ethanol

作者：Liu Hao; Xu JianPing; Qu LingBo; Xiang BingRen^*

来源：Science China Chemistry, 2010, 53(5): 1155-1160.

DOI：10.1007/s11426-010-0172-2

• NIR (near-infrared)
• two-dimensional (2D) correlation spectroscopy
• principal component analysis (PCA)
• methanol
• ethanol

Liquid state methanol and ethanol under different temperatures have been investigated by FT-NIR (Fourier transform near-infrared) spectroscopy, generalized two-dimensional (2D) correlation spectroscopy, and PCA (principal component analysis). First, the FT-NIR spectra were measured over a temperature range of 30-64 (or 30-71) degrees C, and then the 2D correlation spectra were computed. Combining near-infrared spectroscopy, generalized 2D correlation spectroscopy, and references, we analyzed the molecular structures (especially the hydrogen bond) of methanol and ethanol, and performed the NIR band assignments. The PCA method was employed to verify the results of the 2D analysis. This study will be helpful to the understanding of these reagents.

• 出版日期2010-5
• 单位广东食品药品职业学院; 郑州大学; 中国药科大学