This paper proposes a separation method, based on the model of Generalized Reference Curve Measurement and the algorithm of Particle Swarm Optimization (GRCM-PSO), for the High Performance Liquid Chromatography with Diode Array Detection (HPLC-DAD) data set. Firstly, initial parameters are generated to construct reference curves for the chromatogram peaks of the compounds based on its physical principle. Then, a General Reference Curve Measurement (GRCM) model is designed to transform these parameters to scalar values, which indicate the fitness for all parameters. Thirdly, rough solutions are found by searching individual target for every parameter, and reinitialization only around these rough solutions is executed. Then, the Particle Swarm Optimization (PSO) algorithm is adopted to obtain the optimal parameters by minimizing the fitness of these new parameters given by the GRCM model. Finally, spectra for the compounds are estimated based on the optimal parameters and the HPLC-DAD data set. Through simulations and experiments, following conclusions are drawn: (1) the GRCM-PSO method can separate the chromatogram peaks and spectra from the HPLC-DAD data set without knowing the number of the compounds in advance even when severe overlap and white noise exist; (2) the GRCM-PSO method is able to handle the real HPLC-DAD data set. 1. Introduction After more than 100 years’ development, the technology of chromatography has become the collective term for a set of laboratory technique for quality control of various mixtures such as herbal medicine, grape wine, agriculture, and petroleum. With the development of the chromatographic instrument, the High Performance Liquid Chromatography with Diode Array Detector (HPLC-DAD) technology is used in many researches to generate a data set containing the chromatogram peaks and spectra for all compounds. Figure 1 shows the principle of the HPLC-DAD data set. The sample is injected at the sample injection. The high pressure pump drives the solvent to carry the sample to go through the column with absorbent. Different compounds will receive different resistance when they go through the column. Given an ultraviolet detector at the bottom of the column, a chromatogram peak represented by will be observed when one compound comes out from the column. The position and area of the peak can tell the name and the amount of the compound. If the detector is a DAD, which has more than one thousand channels to detect multiwavelength simultaneously, the spectrum for the same compound represented by will also be recorded as well.
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