Short-Wave near Infrared Spectra of Organic Liquids

1993 ◽  
Vol 1 (1) ◽  
pp. 13-23 ◽  
Author(s):  
Anthony S. Bonanno ◽  
Peter R. Griffiths
Keyword(s):  
Molecular Structure ◽  
Qualitative Analysis ◽  
Infrared Spectra ◽  
Near Infrared ◽  
Short Wave ◽  
Organic Liquids ◽  
Local Mode ◽  
Near Infrared Spectra ◽  
Vibrational Transitions

Multi-quanta vibrational transitions are discussed in terms of the local mode model in order to develop a better understanding of the features observed in the short-wave near infrared (700–1100 nm) spectra of organic liquids. It is demonstrated that the spectra of simple alkanes and alcohols exhibit local mode features, and that these features are characteristic of molecular structure and will, therefore, be useful for quantitative and qualitative analysis.

Near-infrared spectra of Ba(NO2)2•X2O (X = H,D) at 10 K. A local-mode approach

1997 ◽  
Vol 75 (8) ◽  
pp. 1099-1105 ◽  
Author(s):  
Ian M. Walker ◽  
Paul J. McCarthy
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Infrared Spectra ◽  
Near Infrared ◽  
Fermi Resonance ◽  
Strong Hydrogen Bond ◽  
Local Mode ◽  
Morse Oscillator ◽  
Near Infrared Spectra ◽  
Bifurcated Hydrogen Bond

The fundamental and overtone vibrational spectra of Ba(NO2)2•X2O (X=H,D) have been interpreted using the local mode model. The calculated parameters are consistent with the structure, which has one strong hydrogen bond and one weak bifurcated hydrogen bond. Evidence for Fermi resonance between stretch and bend features having similar energies is discussed. Evidence for the breakdown of the simple Morse oscillator model, which was quite successful for [Formula: see text] hydrogen bonds, is also presented. Keywords: overtone, spectra, near-infrared, hydrates, local-mode model.

Discrimination of Organic Solvents Using an Infrared-Emitting Diode-Based Analyzer. Part I: Feasibility

1995 ◽  
Vol 49 (11) ◽  
pp. 1590-1597 ◽  
Author(s):  
Anthony S. Bonanno ◽  
Peter R. Griffiths
Keyword(s):  
Hydrogen Bonding ◽  
Temperature Variation ◽  
Organic Solvents ◽  
Infrared Spectra ◽  
Mahalanobis Distance ◽  
Near Infrared ◽  
Short Wave ◽  
Multivariate Statistical Methods ◽  
Multivariate Statistical ◽  
Near Infrared Spectra

This report demonstrates the feasibility of discriminating organic solvents on the basis of short-wave near-infrared spectra (from 0.7 to 1.1 μm). Both library searching and multivariate statistical methods were applied to 8-cm−1 spectra and to spectra de-resolved to the point achievable with an analyzer using discrete infrared-emitting diode sources. Library searching performed satisfactorily if the unknown and library spectra were collected under reasonably similar conditions, but performed poorly if the temperature of hydrogen-bonding solvents was varied. A multivariate discrimination technique based on Mahalanobis distance computation was capable of discriminating between several alcohols while allowing for a temperature variation of 20°C. These results indicate that a very low resolution (on the order of 100 cm−1) short-wave near-infrared analyzer can achieve successful discrimination between similar solvents under variable conditions.

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