平行因子法因子数目选择流程改进设计与验证

Design and verification of improved factor number selection process for parallel factor algorithm

  • 摘要: 针对平行因子算法在分解三维荧光光谱中存在的模型因子数目选择流程不明确的问题,提出了核心对角矩阵-核一致函数-恒波长残差图这一改进因子数目选择流程。自行编写改进平行因子分析算法,以腐植酸作为检测物质验证该因子数目选择流程的准确性。结果表明,结合改进流程,在激发光和发射光分别在350~450 nm/350 ~620 nm、因子数为4时,核心对角矩阵分布满足需求,核一致函数为52%,在标准区间内,拟合图残差最小,分解效果最优。相较于使用单一方法进行判断,上述组合选择流程逻辑性更强,准确性更高,在实际应用中可以快速确定因子数目。4个因子分别是两个位于为360~370 nm/450~500 nm和350~360 nm/450~500 nm的类腐植酸A类因子、一个位于365~375 nm/475~525 nm的类腐植酸C类因子、一个位于380~390 nm/475~525 nm处的土壤富里酸因子,同时通过分析不同浓度腐植酸的溶液,发现当浓度由20 mg/L增至200 mg/L时,因子的组成和贡献率差别不大,即浓度变化并未改变溶液性质。

     

    Abstract: In order to solve the problem that the selection process of the number selection of model factors in the decomposition of three-dimensional fluorescence spectrum by parallel factor algorithm is not clear, an improved factor number selection process composed of core diagonal matrix, kernel uniform function and constant wavelength residual graph was proposed. The improved parallel factor analysis algorithm was developed to verify the accuracy of factor number selection process with humic acid as detection material. The results show that, combined with the above process, when the excitation light and emission light are in 350-450 nm/350-620 nm, respectively, and the factor number is 4, the core diagonal matrix distribution meets the demand, the kernel consistent function is 52%, the residual error of the fitting diagram is the smallest, and the decomposition effect is the best in the standard region. Compared with using a single method, the above combination process is more logical and accurate, and can quickly determine the number of factors in practical application. The four factors are two humic acid factor A located at 360-370 nm/450-500 nm and 350-360 nm/450-500 nm, one humic acid factor C located at 365-375 nm/475-525 nm, and one soil fulvic acid factor located at 380-390 nm/475-525 nm. When the concentration increased from 20 mg/L to 200 mg/L, the composition and contribution rate of the factors has little difference, that is, the change of concentration did not change the properties of the solution.

     

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