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Research on Calibration Transfer and Baseline Correction Methods and Their Software Implementation

Author: ZhanDeJian
Tutor: XuQingSong
School: Central South University
Course: Probability Theory and Mathematical Statistics
Keywords: Chemometrics software development baseline correction penalized least square calibration transfer
CLC: O652.2
Type: Master's thesis
Year: 2013
Downloads: 16
Quote: 0
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Along with the development of the industrial techniques, chemical analytical instruments has been intellectualized gradually which depends on the chemometrics methods how to get effective data from measurement data. In the boom of the chemical analysis techniques, overall level of the chemical analytical instruments of the country remain relatively underdeveloped which reflect not only in the leading-edge instrument or instrument precision processing hardware, but also in chemometrics software. Unfortunately, the chemometrics software of the country are mostly proprietary software which functional are incomplete so that led to our country rely heavily on foreign’s equipment manufacturers and software company. This paper focus on the needs of general chemometrics software development that is mainly concerned with the development of chemometrics software’s based algorithm for research and propose a new algorithm, C++programming language also has been used in realized chemometrics algorithm and the chemometrics software application, which successfully solved the will of chemometrics methods problems.The main contents of this thesis can be briefly summarized as follows:First of all, study the basic chemometrics algorithm and realize it with C++programming language, at last complete the easy-to-use-chemometrics software product which can maximize the function of chemometrics. In order to achieve from the chemometrics method breakthrough into reliable the easy-to-use software product, this paper develop a new chemometrics software of molecular spectral (software copyright registration number:2012SR094888).Second, in view of the spectral data with baseline drift or fluorescent background effect on multivariate calibration model. This paper propose a new method based on mathematical morphology and penalized least squares baseline correction algorithm. In the simulation data and experimental data are obtained a good result. It brought to a new solutions for chemometrics baseline correction algorithm to solution the rapid processing system of spectral data.Third, in view of the calibration transfer problem that existing the systematic error between the two different instrument, the author independently design of a new chemometrics software of calibration transfer (software copyright registration number:2012SR101674), this software is designed to provide final settlement the systematic error between two different instrument that cause the multivariate calibration model cannot sharing with eath other. Through the comparison of foreign widely used piecewise direct correction PDS and this paper the newly proposed calibration transfer algorithm based on canonical correlation analysis(CTCCA) to verify get that canonical correlation analysis get better transfer effect with the actual data.

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CLC: > Mathematical sciences and chemical > Chemistry > Analytical Chemistry > Analysis of operating methods and techniques > Chemical apparatus
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