基于无参数高效算法的近红外光谱模型传递研究
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北京市自然科学基金项目(4222043)、国家自然科学基金青年科学基金项目(61807001)、北京工商大学青年教师科研启动基金项目(QNJJ2022-41)和北京工商大学研究生科研能力提升计划项目


Near Infrared Spectroscopy Calibration Transfer Based on Parameter-free and Efficient Calibration Enhancement Algorithm
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    摘要:

    模型传递可解决不同近红外光谱仪间多元校正模型无法共享的问题。以食用油为研究对象,对其酸值和过氧化值模型进行传递分析。在主机上建立偏最小二乘多元校正模型,利用无参数高效模型传递(PFCE)算法中NS-PFCE无标样算法和FS-PFCE有标样算法分别实现模型传递,探讨了标准化样品数量对模型传递效果的影响。并与经典的3种有标样传递算法和2种无标样传递算法进行对比。结果表明,经NS-PFCE无标样传递后,从机酸值与过氧化值预测集均方根误差分别从0.613mg/g和16.153mmol/kg下降到0.275mg/g和9.523mmol/kg;而经FS-PFCE有标样传递后,从机酸值与过氧化值预测集均方根误差分别下降到0.274mg/g和8.945mmol/kg。且随着标准化样品数量的增加,经PFCE算法传递后预测集均方根误差越低。无参数高效模型传递算法联合应用单一的无标样算法和有标样算法两种传递方式,增强了传递模型的适应性和包容性,同时有效地降低主机光谱与从机光谱之间的差异,实现了不同光谱仪间校正模型的共享。

    Abstract:

    Calibration transfer can solve the problem that multivariate calibration models cannot be shared among different near-infrared spectrometers. Taking edible oil as the research object, transfer analysis of its acid value and peroxide value model was conducted. The partial least squares multivariate correction model was established on the master spectrometers, and the calibration transfer was realized by using the parameter-free and efficient calibration enhancement (PFCE) calibration transfer algorithm in NS-PFCE without standard sample transfer and FS-PFCE with standard sample transfer, and the dependence of calibration transfer on the number of standardization samples was explored. In addition, it was compared with three calibration transfer algorithms with standard sample, which were slope/bias (S/B), direct standardization (DS) and piecewise direct standardization (PDS), and two calibration transfer algorithms without standard sample, which were finite impulse response (FIR) and stability competitive adaptive reweighted sampling (SCARS). The results suggested that after the NS-PFCE without standard sample algorithm was transferred, the root mean square error of prediction (RMSEP) of the acid value and peroxide value was decreased from 0.613mg/g and 16.153mmol/kg to 0.275mg/g and 9.523mmol/kg,respectively. Furthermore, after the FS-PFCE with standard sample algorithm was transferred, the root mean square error of prediction (RMSEP) of the acid value and peroxide value was dropped to 0.274mg/g and 8.945mmol/kg, respectively. Specifically, the increase of the number of standardized samples, the root mean square error of prediction (RMSEP) was lower. The parameter-free and efficient calibration enhancement (PFCE) algorithm combined a single transfer method without a standard sample and a standard sample, which enhanced the adaptability and inclusiveness of the transfer model. And PFCE algorithm effectively reduced the difference between the master spectrum and the slave spectrum, and also realized the calibration model sharing between different spectrometers.

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刘翠玲,徐金阳,孙晓荣,张善哲,昝佳睿.基于无参数高效算法的近红外光谱模型传递研究[J].农业机械学报,2023,54(2):396-402.

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  • 收稿日期:2022-04-07
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  • 在线发布日期: 2022-04-30
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