Automated Quantitative Spectroscopic Analysis Combining Background Subtraction, Cosmic Ray Removal, and Peak Fitting
Automated Quantitative Spectroscopic Analysis Combining Background Subtraction, Cosmic Ray Removal, and Peak Fitting
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DOI：
10.1366/12-06766
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发表时间：
2013-08-01
影响因子：
3.5
通讯作者：
Telle, Helmut H.
中科院分区：
文献类型：
--
作者：
James, Timothy M.;Schloesser, Magnus;Telle, Helmut H.
为在线（实时）和离线应用开发了采集后光谱分析的集成概念，该概念保留了绝对光谱量化;在初始化参数设置后，仅需要最少的用户干预。该光谱评估套件由一系列任务组成，这些任务具体涉及宇宙射线去除、背景减除、峰值分析和拟合，以及二维电荷耦合器件阵列数据的处理。人们可以单独使用任何单个步骤，或者如果需要的话，可以从链中排除步骤。对于背景处理，采用了典型的滚动圆滤波器（RCF）算法，但它与Savitzky-Golay滤波步骤相结合，对从单个RCF通道生成的基因座阵列进行滤波。这种新的只有两个参数的程序大大改善了RCF的不足，高估了基线水平的光谱与宽峰的功能。这里开发的峰值分析程序是一个只有两个参数（幅度和位置）的拟合算法，依赖于数值线形状的轮廓，而不是分析功能。整个分析链在National Instrument的LabVIEW中编程;该软件允许将该光谱分析套件轻松纳入任何LabVIEW管理的仪器控制、数据采集环境或两者。的强度的个别任务和集成的程序序列被证明为一个广泛的（虽然不一定限于）拉曼光谱的不同的复杂性和表现出nonanalytical线配置文件的分析。与其他分析算法和函数相比，我们用于背景扣除、峰分析和拟合的新方法返回了大大改进的定量结果，甚至对于光谱中的“隐藏”细节，特别是对于非分析线轮廓。所有软件均可下载。
An integrated concept for post-acquisition spectrum analysis was developed for in-line (real-time) and off-line applications that preserves absolute spectral quantification; after the initializing parameter setup, only minimal user intervention is required. This spectral evaluation suite is composed of a sequence of tasks specifically addressing cosmic ray removal, background subtraction, and peak analysis and fitting, together with the treatment of two-dimensional charge-coupled device array data. One may use any of the individual steps on their own, or may exclude steps from the chain if so desired. For the background treatment, the canonical rolling-circle filter (RCF) algorithm was adopted, but it was coupled with a Savitzky-Golay filtering step on the locus-array generated from a single RCF pass. This novel only-two-parameter procedure vastly improves on the RCF's deficiency to overestimate the baseline level in spectra with broad peak features. The peak analysis routine developed here is an only-two-parameter (amplitude and position) fitting algorithm that relies on numerical line shape profiles rather than on analytical functions. The overall analysis chain was programmed in National Instrument's LabVIEW; this software allows for easy incorporation of this spectrum analysis suite into any LabVIEW-managed instrument control, data-acquisition environment, or both. The strength of the individual tasks and the integrated program sequence are demonstrated for the analysis of a wide range of (although not necessarily limited to) Raman spectra of varying complexity and exhibiting nonanalytical line profiles. hi comparison to other analysis algorithms and functions, our new approach for background subtraction, peak analysis, and fitting returned vastly improved quantitative results, even for "hidden" details in the spectra, in particular, for nonanalytical line profiles. All software is available for download.