Near infrared spectroscopy coupled chemometric algorithms for prediction of the antioxidant activity of peanut seed (Arachis hypogaea)

IF 1.6 4区 化学 Q3 CHEMISTRY, APPLIED Journal of Near Infrared Spectroscopy Pub Date : 2021-04-28 DOI:10.1177/0967033520979425
M. Bilal, Xiaobo Zou, M. Arslan, H. E. Tahir, Yue Sun, R. Aadil
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引用次数: 4

Abstract

In the present research work, near infrared (NIR) spectroscopy coupled with chemometric algorithms such as partial least-squares (PLS) regression and some effective variable selection algorithms (synergy interval-PLS (Si-PLS), Backward interval-PLS (Bi-PLS), and genetic algorithm-PLS (GA-PLS)) were used for the quantification of antioxidant properties of peanut seed samples including, amongst others, total phenolic content, total flavanoid content and total antioxidant capacity. The developed models were assessed using coefficients of determination for the calibration (R2) and prediction (r2); root mean standard error of cross-validation, RMSECV; root mean square error of prediction, RMSEP and residual predictive deviation, RPD. The efficiency of the developed model was significantly enhanced with the use of Si-PLS, Bi-PLS, and GA-PLS as compared to the classical PLS model. The R2 for calibration and r2 for prediction varied from 0.76 to 0.95 and 0.72 to 0.94, respectively. The obtained results revealed that NIR spectroscopy, coupled with different chemometric algorithms, has the potential to be used for rapid assessment of the antioxidant properties of peanut seed.
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近红外光谱耦合化学计量法预测花生种子抗氧化活性
本研究采用近红外(NIR)光谱技术,结合偏最小二乘(PLS)回归等化学计量学算法和一些有效的变量选择算法(协同区间-PLS (Si-PLS)、反向区间-PLS (Bi-PLS)和遗传算法-PLS (GA-PLS)),对花生种子样品的抗氧化性能进行了定量分析,包括总酚含量、总黄酮含量和总抗氧化能力。采用校正(R2)和预测(R2)的决定系数对所建立的模型进行评估;交叉验证均方根标准误差RMSECV;预测均方根误差(RMSEP)和剩余预测偏差(RPD)。与经典PLS模型相比,Si-PLS、Bi-PLS和GA-PLS的使用显著提高了模型的效率。校正R2为0.76 ~ 0.95,预测R2为0.72 ~ 0.94。研究结果表明,结合不同的化学计量算法,近红外光谱具有快速评价花生种子抗氧化性能的潜力。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
CiteScore
3.30
自引率
5.60%
发文量
35
审稿时长
6 months
期刊介绍: JNIRS — Journal of Near Infrared Spectroscopy is a peer reviewed journal, publishing original research papers, short communications, review articles and letters concerned with near infrared spectroscopy and technology, its application, new instrumentation and the use of chemometric and data handling techniques within NIR.
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