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Selection of calibration sub-sets to predict ryegrass quality using principle component analysis for near infrared spectroscopy

机译:使用近红外光谱的主成分分析选择校准黑麦草质量的校准子集

摘要

Near infrared reflectance spectroscopy (NIRS) has become the routine method of assessing forage quality on grass evaluation and breeding programmes. NIRS requires predictive calibration models that relate spectral data to reference values developed using a calibration set (Burns et al. 2013). The samples that form the calibration set influence the accuracy and reliability of these models and need to be representative of samples that will likely be analysed (Shenk and Westerhaus, 1991; Burns et al. 2014). Analysing samples from the calibration set using reference techniques has a significant cost and time associated and needs to be considered in the context of the desired accuracy and robustness of calibration models. Calibration selection techniques can therefore maximise the accuracy and robustness of calibration models whilst reducing the number of samples requiring reference analysis. One such method is principal component analysis (PCA; Shenk and Westerhaus, 1991) whereby Shetty et al. (2012) reported that the number of samples could be reduced by up to 80% with a minimal loss in accuracy of calibration model. PCA selects representative calibration sub-sets through plotting all the samples in hyper-dimensional space, based on spectral data, and a sample is selected to represent a local neighbourhood cluster of samples for reference analysis. The aim of this research was to assess the accuracy of NIRS calibration models for buffering capacity, in vitro dry matter digestibility (DMD) and water soluble carbohydrate (WSC) content developed using calibration sub-sets selected by PCA.
机译:近红外反射光谱(NIRS)已成为在草评估和育种计划中评估草料质量的常规方法。 NIRS需要将光谱数据与使用校准集开发的参考值相关联的预测性校准模型(Burns等,2013)。构成校准集的样本会影响这些模型的准确性和可靠性,并需要代表可能进行分析的样本(Shenk和Westerhaus,1991; Burns等,2014)。使用参考技术分析来自校准集的样品具有显着的成本和时间,因此需要在期望的校准模型的准确性和鲁棒性的背景下加以考虑。因此,校准选择技术可以最大程度地提高校准模型的准确性和鲁棒性,同时减少需要参考分析的样品数量。一种这样的方法是主成分分析(PCA; Shenk和Westerhaus,1991),Shetty等人(1999)。 (2012年)报道,在校准模型的准确性损失最小的情况下,样品数量最多可减少80%。 PCA通过根据光谱数据在超维空间中绘制所有样本来选择代表性的校准子集,然后选择一个样本来代表样本的局部邻域簇以进行参考分析。这项研究的目的是评估使用PCA选择的校准子集开发的NIRS校准模型的缓冲能力,体外干物质消化率(DMD)和水溶性碳水化合物(WSC)含量的准确性。

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