title: Optimization of some instrumental factors in diffuse reflectance infrared Fourier transform spectroscopy.
abstract: The effects of some instrumental factors on infrared spectroscopy analysis were investigated in the case of diffuse reflectance infrared Fourier transform (DRIFT) mode. It is usually said that quantitative analysis is possible only if both particle size distribution and sample density are perfectly controlled. However, even if these conditions are checked, instrumental factors are of great interest for the goodness of a curve fitting procedure, which is often necessary in solid sample studies. A factorial design achieved on anthron made it possible to obtain major trends concerning the required values for one instrumental parameter (resolution) and two mathematical treatments (zero filling and Savitsky-Golay (S-G) smoothing). Resolution was found to have the greatest effect on measured responses. A value of 2 cm(-1) according to the corresponding aperture is sufficient to approach the real width of bands for powdered samples. The use of a zero filling factor (ZFF) improves the apparent resolution by data interpolation. The best values found for instrumental parameters were applied to an anthron-anthracen mixture. The optimization of spectral features made it possible to obtain semi-quantitative results quite easily, in good agreement with the data corresponding to each pure compound.
authors.affiliation: Laboratoire de Chimie Industrielle, Université de Metz, Rue Victor Demange, 57500 Saint-Avold, France.
authors.forename: B
authors.initials: B
authors.lastname: Azambre
authors.forename: O
authors.initials: O
authors.lastname: Heintz
authors.forename: M
authors.initials: M
authors.lastname: Schneider
authors.forename: A
authors.initials: A
authors.lastname: Krzton
authors.forename: J V
authors.initials: JV
authors.lastname: Weber