An Interlaboratory Study to Minimize Wavelength Calibration Uncertainty Due to Peak Fitting of Reference Material Spectra in Raman Spectroscopy.

IF 2.2 3区 化学 Q2 INSTRUMENTS & INSTRUMENTATION
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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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.

降低拉曼光谱中标准物质光谱峰拟合引起的波长校准不确定度的实验室间研究。
拉曼光谱是一种强大的表征技术,越来越多的应用将极大地受益于数据协调。有几个标准涉及拉曼光谱的校准,但没有详细的程序涵盖仪器的完整校准,包括两个光谱轴,从参考物质光谱生成到数据处理。此外,标准物质的类型、记录光谱的质量和拟合函数的选择对于获得精确可靠的校准参考数据至关重要。本报告描述了基于10种不同仪器的实验室间研究的拉曼信号校准的峰值拟合的挑战和重要性。氖气、硅、方解石和聚苯乙烯的光谱用共同的峰形拟合,观察到高斯、Pearson IV、Voigt和Voigt分别是这些材料的首选峰形。对信号噪声比(S/N)拟合影响的分析建议拉曼峰值的最小值为100,如果它应该用于校准拉曼仪器。讨论了可能影响拉曼信号峰形的因素,如样品的物理和化学性质、电子跃迁的性质、仪器响应和光谱分辨率。结果强调了峰拟合分析在提高拉曼光谱校准质量和可靠性方面的作用,从而增强了数据传输和可比性,特别是对于手持式和便携式拉曼分析仪,以及基于定量、多变量数据分析和其他复杂处理步骤的应用。
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来源期刊
Applied Spectroscopy
Applied Spectroscopy 工程技术-光谱学
CiteScore
6.60
自引率
5.70%
发文量
139
审稿时长
3.5 months
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.”
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