| A software has been designed with Matlab by combining ultraviolet spectrophotometry with chemometrics. This software can be used for simultaneous determination of benzaldehyde derivatives isomers with small occupy storage space, fast operation and 12 kinds of common chemometric methods which are simple enough and easy to understand. The tests shew that the software ran smoothly with high stability and simple operation and it's easy to be developed and maintained.There are seven chapters in this paper:The first chapter, the literature review: The development of chemometric at home and abroad was overviewed, including the characteristics, the scope, several common chemometric methods and the status of simultaneous determination of mixed systems with spectrophotometric methods. The research background and significance of this topic were proposed based on the overview and the results that the laboratory has already got.The second chapter, the software design: The features and functions of Matlab were introduced briefly. The reason why the software needed to be designed on the Matlab platform was given.The framework and structure design and the use of the software were introduced.The third chapter to the sixth chapter, the validation of the software: Combined the 12 chemometric methods with UV to determinate carboxyl benzaldehyde, benzene oxygen benzaldehyde, phthalaldehyde and cyano benzaldehyde respectively. The satisfactory results have been achieved. To carboxyl benzaldehyde, all the 12 chemometric methods could meet the test requirements, the average rates of recovery were between 88.7%-101.8%, and the root mean square error of predictions(RMSEP) were less than or equal to 0.8%. To phenoxy benzaldehyde, PLS, GA-PLS, K, GA-K, PCR, GA-PCR, GA-KF, P matrix, GA-P, GA-BP, GA-PCA-BP shew the better results, the average recovery rates were between 95.9%-111.2% and the root mean square error of predictions(RMSEP) were less than or equal to 1.0%, to phthalaldehyde, all the 12 chemometric methods could meet the test requirements. The average recovery rates were 97.4%-112.1% and the root mean square error of predictions(RMSEP) were less than or equal to 1.0; to cyano benzaldehyde, only GA-PLS could make the qualified prediction. The average recovery rates were between 99.1%-102.6%, and the root mean square error of predictions(RMSEP) were less than or equal to 0.5.The seventh chapter, conclusion and suggestion: This chapter gave an overview of the main conclusions of this paper and put forward suggestions for the improvement of experimental research in the future. In this paper, the basic princ iple of UV spectrophotometry and chemometrics were used to design a software on the Matlab platform. The software can be used for the simultaneous determination of the isomers of benzaldehyde derivatives. It's easy to develop and maintain the software. The small occupy storage space is small, the calculation speed is fast, the stability is strong and good experimental results were obtained when used the software for simultaneous determinations of the four Di substituted benzaldehydes compounds.In view of the shortcomings of this software, some suggestions for the improvement has been put forward. For example, adding an user help module to effectively guide the user use the software correctly, so that the prediction effect of the software would be improved. Another example, adding a data input interface to make the software read data from Excel directly, it would be more convenient to input and output data and so on. The software func tion should be constantly improved to lay a good foundation for the future application development. |
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