Spectrometry Laboratory, Investigating Team Ltd., Sopron, Hungary.
Appl Spectrosc. 2023 Apr;77(4):350-359. doi: 10.1177/00037028231152497. Epub 2023 Jan 27.
This paper introduces an alternative, easy-to-implement spectrum comparison concept. The evaluation procedure is illustrated by artificial and attenuated total reflection Fourier transform infrared (ATR FT-IR) spectra, which it can also be extended to other spectrometries (e.g., ultraviolet-visible or UV-Vis and Raman). The evaluation for the comparison of two spectra is divided into four phases: (i) spectrum pre-treatment (e.g., smoothing and background correction), (ii) standard normal variate (SNV) transformation, (iii) regression analysis of SNV spectra, and (iv) calculation of the quantification index (FG). The FG is derived from the formula of R. It characterizes and quantifies the identity and/or similarity of the compared spectra.
本文介绍了一种替代的、易于实现的光谱比较概念。该评估程序通过人工和衰减全反射傅里叶变换红外（ATR FT-IR）光谱进行说明，也可以扩展到其他光谱学（例如，紫外可见或 UV-Vis 和拉曼）。比较两个光谱的评估分为四个阶段：（i）光谱预处理（例如，平滑和背景校正），（ii）标准正态变量（SNV）变换，（iii）SNV 光谱的回归分析，以及（iv）量化指数（FG）的计算。FG 源自 R 的公式。它表征和量化了比较光谱的身份和/或相似性。
