Dirk Lellinger, James Thomson, Nicolas Coca-Lopez, Afroditi Ntziouni, Nikolaos Nikoloudakis, María Fernández-Álvarez, Nina Jeliazkova, Miguel A Bañares, Raquel Portela, Enrique Lozano Diz
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引用次数: 0
Abstract
Raman spectroscopy is a powerful characterization technique with increasing applications that would greatly benefit from data harmonization. Several standards deal with calibration in Raman spectroscopy, but no detailed procedure covers the complete calibration of an instrument, including both spectral axes, from reference material spectra generation to data processing. Moreover, the type of reference materials, the quality of the recorded spectra and the choice of the fitting functions are critical for obtaining precise and reliable reference data for calibration. This report describes the challenges and importance of peak fitting for Raman signal calibration based on an interlaboratory study with 10 different instruments. Spectra of neon emission, silicon, calcite, and polystyrene were fitted using common peak shapes, observing that Gaussian, Pearson IV, Voigt, and Voigt shapes are preferred for these materials, respectively. An analysis of the effect on the fitting of the signal-to-noise ratio (S/N) recommends a minimum value of 100 for a Raman peak if it should be used to calibrate a Raman instrument. Some factors that might affect the peak shape of the Raman signal, such as the physical and chemical properties of the sample, the nature of the electronic transitions, the instrument response and the spectral resolution are discussed. The results highlight the role of peak fitting analysis in improving the quality and reliability of Raman spectra calibration and, thus, enhancing data transfer and comparability, especially for handheld and portable Raman analyzers, as well as applications based on quantification, multivariate data analysis, and other complex processing steps.
期刊介绍:
Applied Spectroscopy is one of the world''s leading spectroscopy journals, publishing high-quality peer-reviewed articles, both fundamental and applied, covering all aspects of spectroscopy. Established in 1951, the journal is owned by the Society for Applied Spectroscopy and is published monthly. The journal is dedicated to fulfilling the mission of the Society to “…advance and disseminate knowledge and information concerning the art and science of spectroscopy and other allied sciences.”