de Paz José Miguel, Visconti Fernando, Chiaravalle Mara, Quiñones Ana
Instituto Valenciano de Investigaciones Agrarias-IVIA (GV), Centro para el Desarrollo de la Agricultura Sostenible-CDAS, Carretera CV-315, Km 10.7, 46113, Moncada, València, Spain.
Departamento de Citricultura y Producción Vegetal, Instituto Valenciano de Investigaciones Agrarias-IVIA (GV), Carretera CV-315, Km 10.7, 46113, Moncada, València, Spain.
Anal Bioanal Chem. 2016 May;408(13):3537-45. doi: 10.1007/s00216-016-9430-2. Epub 2016 Mar 2.
Early diagnosis of specific chloride toxicity in persimmon trees requires the reliable and fast determination of the leaf chloride content, which is usually performed by means of a cumbersome, expensive and time-consuming wet analysis. A methodology has been developed in this study as an alternative to determine chloride in persimmon leaves using near-infrared spectroscopy (NIRS) in combination with multivariate calibration techniques. Based on a training dataset of 134 samples, a predictive model was developed from their NIR spectral data. For modelling, the partial least squares regression (PLSR) method was used. The best model was obtained with the first derivative of the apparent absorbance and using just 10 latent components. In the subsequent external validation carried out with 35 external data this model reached r(2) = 0.93, RMSE = 0.16% and RPD = 3.6, with standard error of 0.026% and bias of -0.05%. From these results, the model based on NIR spectral readings can be used for speeding up the laboratory determination of chloride in persimmon leaves with only a modest loss of precision. The intermolecular interaction between chloride ions and the peptide bonds in leaf proteins through hydrogen bonding, i.e. N-H···Cl, explains the ability for chloride determinations on the basis of NIR spectra.
柿树特定氯毒性的早期诊断需要可靠、快速地测定叶片氯含量,通常通过繁琐、昂贵且耗时的湿法分析来进行。本研究开发了一种方法,作为使用近红外光谱(NIRS)结合多元校准技术测定柿叶中氯的替代方法。基于134个样本的训练数据集,从其近红外光谱数据建立了预测模型。建模时使用了偏最小二乘回归(PLSR)方法。使用表观吸光度的一阶导数并仅使用10个潜变量分量获得了最佳模型。在随后对35个外部数据进行的外部验证中,该模型的r(2) = 0.93,RMSE = 0.16%,RPD = 3.6,标准误差为0.026%,偏差为 -0.05%。根据这些结果,基于近红外光谱读数的模型可用于加快柿叶中氯的实验室测定,且精度仅略有损失。氯离子与叶蛋白中的肽键通过氢键(即N-H···Cl)发生的分子间相互作用,解释了基于近红外光谱进行氯测定的能力。