期刊
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
卷 150, 期 -, 页码 65-73出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.chemolab.2015.10.017
关键词
THz spectroscopy; Resolution; SMCR; SIMPLISMA; Second derivative
类别
资金
- National Natural Science Foundation of China [61473255, 61340055]
- Doctoral Fund of Ministry of Education of China [20110101110063]
- Natural Science Foundation of Zhejiang Province of China [Q14F050010]
This study aims at resolving the spectral profiles of pure components from the mixture THz data. A method based on simple-to-use interactive self-modeling mixture analysis (SIMPLISMA), one of self-modeling curve resolution (SMCR) techniques, was put forward to deal with two-way THz spectral data of unknown mixtures for spectral resolution of single species. SMCR requires pure variables which have intensity contributions from only one component for extracting the content information. However, for the spectra of many materials in THz region (about 0.1-3 THz), pure variables are usually unavailable for the overlap of absorption peaks or the presence of baseline. To settle this problem, inverted second derivative was employed as an intermediate step to optimize the determination of pure variable. To test the effect, the proposed method was performed on simulated and experimental THz spectra of multicomponent systems. It is demonstrated that SIMPLISMA combined with inverted second derivative spectra is a promising tool to deconvolve multicomponent systems contributing to the identification of ingredients in unknown mixture in THz region. (C) 2015 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据