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利用傅里叶变换红外光谱(FT-IR)结合多元统计分析对中、韩大豆进行鉴别和起源预测。

Discrimination and prediction of the origin of Chinese and Korean soybeans using Fourier transform infrared spectrometry (FT-IR) with multivariate statistical analysis.

机构信息

College of Pharmacy, Chung-Ang University, Seoul, Republic of Korea.

National Agricultural Products Quality Management Service, Gimcheon, Republic of Korea.

出版信息

PLoS One. 2018 Apr 24;13(4):e0196315. doi: 10.1371/journal.pone.0196315. eCollection 2018.

DOI:10.1371/journal.pone.0196315
PMID:29689113
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5916519/
Abstract

The ability to determine the origin of soybeans is an important issue following the inclusion of this information in the labeling of agricultural food products becoming mandatory in South Korea in 2017. This study was carried out to construct a prediction model for discriminating Chinese and Korean soybeans using Fourier-transform infrared (FT-IR) spectroscopy and multivariate statistical analysis. The optimal prediction models for discriminating soybean samples were obtained by selecting appropriate scaling methods, normalization methods, variable influence on projection (VIP) cutoff values, and wave-number regions. The factors for constructing the optimal partial-least-squares regression (PLSR) prediction model were using second derivatives, vector normalization, unit variance scaling, and the 4000-400 cm-1 region (excluding water vapor and carbon dioxide). The PLSR model for discriminating Chinese and Korean soybean samples had the best predictability when a VIP cutoff value was not applied. When Chinese soybean samples were identified, a PLSR model that has the lowest root-mean-square error of the prediction value was obtained using a VIP cutoff value of 1.5. The optimal PLSR prediction model for discriminating Korean soybean samples was also obtained using a VIP cutoff value of 1.5. This is the first study that has combined FT-IR spectroscopy with normalization methods, VIP cutoff values, and selected wave-number regions for discriminating Chinese and Korean soybeans.

摘要

确定大豆起源的能力是一个重要的问题,因为自 2017 年韩国开始强制要求在农产品标签上标注大豆产地信息以来,这方面的信息变得越来越重要。本研究旨在使用傅里叶变换红外(FT-IR)光谱和多元统计分析构建一个用于区分中国和韩国大豆的预测模型。通过选择适当的定标方法、归一化方法、变量投影重要性(VIP)截断值和波数区域,获得了区分大豆样品的最优预测模型。构建最优偏最小二乘回归(PLSR)预测模型的因素包括二阶导数、向量归一化、单位方差缩放和 4000-400cm-1 区域(不包括水蒸气和二氧化碳)。当不应用 VIP 截断值时,用于区分中国和韩国大豆样品的 PLSR 模型具有最佳的可预测性。当鉴定中国大豆样品时,使用 VIP 截断值为 1.5 获得了具有最低预测值均方根误差的 PLSR 模型。使用 VIP 截断值为 1.5 也获得了用于区分韩国大豆样品的最优 PLSR 预测模型。这是首次将 FT-IR 光谱与归一化方法、VIP 截断值和选定的波数区域相结合,用于区分中国和韩国大豆的研究。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90a4/5916519/9ce599878194/pone.0196315.g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90a4/5916519/51da787de857/pone.0196315.g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90a4/5916519/e9caa3279b1b/pone.0196315.g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90a4/5916519/635de5686d82/pone.0196315.g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90a4/5916519/f9320bf8e755/pone.0196315.g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90a4/5916519/1b77974035d9/pone.0196315.g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90a4/5916519/9ce599878194/pone.0196315.g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90a4/5916519/51da787de857/pone.0196315.g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90a4/5916519/e9caa3279b1b/pone.0196315.g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90a4/5916519/635de5686d82/pone.0196315.g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90a4/5916519/f9320bf8e755/pone.0196315.g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90a4/5916519/1b77974035d9/pone.0196315.g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90a4/5916519/9ce599878194/pone.0196315.g006.jpg

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