通过减少采样点数量加快宏观拉曼绘图速度

IF 2.4 3区 化学 Q2 SPECTROSCOPY
Peter Vandenabeele
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引用次数: 0

摘要

巨型拉曼光谱图是一种可以在几平方厘米的范围内获得高分辨率人工痕迹分子图的方法。这种方法的基础是在网格中记录数千个光谱。这种方法的主要缺点是非常耗时。减少测量点数量是缩短测量时间的直接方法。地图上并非所有的点都具有相同的信息量:被类似点包围的像素可能不太值得测量。因此,我们提出了一种算法来选择测量哪些点和省略哪些点。缺失的像素点可以通过适当的插值算法事后补上。可以根据其他分析技术提供的信息来选择省略的像素点。在本例中,选择的依据是彩色图片的局部差异。通过记录纸上海王星水彩画细节的宏观拉曼图,对该方法进行了评估。在第一阶段,对特定波段位置上经过缩放和基线校正的光谱的拉曼强度进行彩色编码,并绘制成拉曼图。对拉曼图进行插值得到了令人满意的结果。图像轮廓可以在拉曼图中清晰辨认,不同颜色的区域也可以区分开来。除了这种单变量方法外,还证明了多变量数据提取方法(主成分分析)与所提议的算法兼容,可减少 25% 的数据点测量。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Speeding up macro-Raman mapping by reducing the number of sampling points

Speeding up macro-Raman mapping by reducing the number of sampling points

Macro-Raman mapping is an approach that allows to obtain high-resolution molecular maps of artefacts, over an area of several square centimetres. The method is based on recording thousands of spectra in a grid. The main drawback of this method is that it is very time consuming. A straightforward approach to reduce the measurement time is achieved by reducing the number of points that are measured. Not all points of the map are equally informative: Pixels that are surrounded by similar points might be less interesting to measure. Therefore, an algorithm is proposed to select where to measure and which points to omit. The missing pixels can be filled in a posteriori, by using a suitable interpolation algorithm. The selection of the omitted pixels can be performed based on information that is available from other analytical techniques. In this case, a selection was made based on the local variances in a colour picture. The approach is evaluated by recording macro-Raman maps of details of a Neptune watercolour painting on paper. In a first stage, the Raman intensities of the scaled and baseline corrected spectra at specific band positions were colour coded and plotted as Raman maps. The interpolation of the Raman maps yielded satisfying results. The image outline could clearly be identified in the maps, and the differently coloured zones were distinguished. Next to this univariate approach, it was demonstrated that also a multivariate data extraction method (principal component analysis) is compatible with the proposed algorithm to measure 25% less datapoints.

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来源期刊
CiteScore
5.40
自引率
8.00%
发文量
185
审稿时长
3.0 months
期刊介绍: The Journal of Raman Spectroscopy is an international journal dedicated to the publication of original research at the cutting edge of all areas of science and technology related to Raman spectroscopy. The journal seeks to be the central forum for documenting the evolution of the broadly-defined field of Raman spectroscopy that includes an increasing number of rapidly developing techniques and an ever-widening array of interdisciplinary applications. Such topics include time-resolved, coherent and non-linear Raman spectroscopies, nanostructure-based surface-enhanced and tip-enhanced Raman spectroscopies of molecules, resonance Raman to investigate the structure-function relationships and dynamics of biological molecules, linear and nonlinear Raman imaging and microscopy, biomedical applications of Raman, theoretical formalism and advances in quantum computational methodology of all forms of Raman scattering, Raman spectroscopy in archaeology and art, advances in remote Raman sensing and industrial applications, and Raman optical activity of all classes of chiral molecules.
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