Near-infrared spectroscopy

近红外光谱
  • 文章类型: Journal Article
    术后谵妄(POD)是心脏手术中常见的麻醉副作用。然而,血氧饱和度监测在减少术后谵妄中的作用一直存在争议.因此,本荟萃分析旨在分析体外循环下心脏手术期间NIRS监测是否能降低术后谵妄的发生率.
    PubMed,WebofScience,科克伦图书馆,使用从开始到2024年3月16日发表的随机对照试验(RCT)的相关关键词,对Embase和中国国家知识基础设施(CNKI)数据库进行了系统搜索。这项审查是由首选报告项目和荟萃分析声明(PRISMA)指南进行的系统审查。主要结果是术后谵妄,第二个结果包括ICU住院时间,肾脏相关不良结局的发生率,和心脏相关不良结局的发生率。
    在近红外光谱监测的指导下,可以降低术后谵妄的发生率(OR,0.657;95%CI,0.447-0.965;P=0.032;I2=0%)。然而,ICU住院时间没有显着差异(SMD,0.005天;95%CI,-0.135-0.146;P=0.940;I2=39.3%),肾脏相关不良结局的发生率(OR,0.761;95%CI,0.386-1.500;P=0.430;I2=0%),以及心脏相关不良结局的发生率(OR,1.165;95%CI,0.556-2.442;P=0.686;I2=0%)。
    体外循环心脏手术中的近红外光谱监测有助于减少患者术后谵妄。
    PROSPERO,标识符,CRD42023482675。
    UNASSIGNED: Postoperative delirium (POD) is a common anesthetic side effect in cardiac surgery. However, the role of oxygen saturation monitoring in reducing postoperative delirium has been controversial. Therefore, this meta-analysis aimed to analyze whether NIRS monitoring during cardiac surgery under cardiopulmonary bypass could reduce the incidence of postoperative delirium.
    UNASSIGNED: PubMed, Web of Science, Cochrane Library, Embase and China National Knowledge Infrastructure (CNKI) databases were systematically searched using the related keywords for randomized-controlled trials (RCTs) published from their inception to March 16, 2024. This review was conducted by the Preferred Reporting Project and Meta-Analysis Statement (PRISMA) guidelines for systematic review. The primary outcome was postoperative delirium, and the second outcomes included the length of ICU stay, the incidence of kidney-related adverse outcomes, and the incidence of cardiac-related adverse outcomes.
    UNASSIGNED: The incidence of postoperative delirium could be reduced under the guidance of near-infrared spectroscopy monitoring (OR, 0.657; 95% CI, 0.447-0.965; P = 0.032; I2 = 0%). However, there were no significant differences in the length of ICU stay (SMD, 0.005 days; 95% CI, -0.135-0.146; P = 0.940; I2 = 39.3%), the incidence of kidney-related adverse outcomes (OR, 0.761; 95% CI, 0.386-1.500; P = 0.430; I2 = 0%), and the incidence of the cardiac-related adverse outcomes (OR, 1.165; 95% CI, 0.556-2.442; P = 0.686; I2 = 0%) between the two groups.
    UNASSIGNED: Near-infrared spectroscopy monitoring in cardiac surgery with cardiopulmonary bypass helps reduce postoperative delirium in patients.
    UNASSIGNED: PROSPERO, identifier, CRD42023482675.
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  • 文章类型: Journal Article
    提出了一种新的转移方法来共享六亚甲基四胺-乙酸溶液的校准模型,以研究不同近红外(NIR)光谱仪上的六亚甲基四胺浓度值。该方法结合了Savitzky-Golay一阶导数(S_G_1)和正交信号校正(OSC)预处理,以及使用自适应混沌粪甲虫优化(ACDBO)算法的特征变量优化。ACDBO算法采用帐篷混沌映射和非线性递减策略,增强全球和本地搜索能力之间的平衡,并增加种群多样性,以解决传统粪甲虫优化(DBO)中观察到的局限性。使用CEC-2017基准测试函数进行验证,ACDBO算法表现出优越的收敛速度,准确度,和稳定性。在使用近红外光谱转移六亚甲基四胺-乙酸溶液的偏最小二乘(PLS)回归模型的背景下,ACDBO算法优于无信息变量消除等替代方法,竞争性自适应重加权抽样,布谷鸟搜索,灰狼优化器,差分进化,效率和DBO,特征变量选择的准确性,并增强模型预测性能。该算法获得了出色的指标,包括校准集的决定系数(Rc2)为0.99999,校准集的均方根误差(RMSEC)为0.00195%,验证集(Rv2)的确定系数为0.99643,验证集(RMSEV)的均方根误差为0.03818%,残差预测偏差(RPD)为16.72574。与现有的OSC相比,斜率和偏差校正(S/B),直接标准化(DS),和分段直接标准化(PDS)模型传递方法,新策略提高了模型预测的准确性和鲁棒性。它消除了有关六亚甲基四胺浓度的无关背景信息,从而最大限度地减少不同仪器之间的光谱差异。因此,这种方法产生的预测集(Rp2)的确定系数为0.96228,预测集(RMSEP)的均方根误差为0.12462%,相对错误率(RER)分别为17.62331。这些数字紧随使用DS和PDS获得的数字,记录了Rp2,RMSEP,RER值为0.97505,0.10135%,21.67030和0.98311、0.08339%,分别为26.33552。与OSC等传统方法不同,S/B,DS,和PDS,这种新颖的方法不需要在不同的仪器上分析相同的样品。这一特性显著拓宽了其模型转移的适用性,这对于转移特定的测量样品是特别有益的。
    A new transfer approach was proposed to share calibration models of the hexamethylenetetramine-acetic acid solution for studying hexamethylenetetramine concentration values across different near-infrared (NIR) spectrometers. This approach combines Savitzky-Golay first derivative (S_G_1) and orthogonal signal correction (OSC) preprocessing, along with feature variable optimization using an adaptive chaotic dung beetle optimization (ACDBO) algorithm. The ACDBO algorithm employs tent chaotic mapping and a nonlinear decreasing strategy, enhancing the balance between global and local search capabilities and increasing population diversity to address limitations observed in traditional dung beetle optimization (DBO). Validated using the CEC-2017 benchmark functions, the ACDBO algorithm demonstrated superior convergence speed, accuracy, and stability. In the context of a partial least squares (PLS) regression model for transferring hexamethylenetetramine-acetic acid solutions using NIR spectroscopy, the ACDBO algorithm excelled over alternative methods such as uninformative variable elimination, competitive adaptive reweighted sampling, cuckoo search, grey wolf optimizer, differential evolution, and DBO in efficiency, accuracy of feature variable selection, and enhancement of model predictive performance. The algorithm attained outstanding metrics, including a determination coefficient for the calibration set (Rc2) of 0.99999, a root mean square error for the calibration set (RMSEC) of 0.00195%, a determination coefficient for the validation set (Rv2) of 0.99643, a root mean squared error for the validation set (RMSEV) of 0.03818%, residual predictive deviation (RPD) of 16.72574. Compared to existing OSC, slope and bias correction (S/B), direct standardization (DS), and piecewise direct standardization (PDS) model transfer methods, the novel strategy enhances the accuracy and robustness of model predictions. It eliminates irrelevant background information about the hexamethylenetetramine concentration, thereby minimizing the spectral discrepancies across different instruments. As a result, this approach yields a determination coefficient for the prediction set (Rp2) of 0.96228, a root mean squared error for the prediction set (RMSEP) of 0.12462%, and a relative error rate (RER) of 17.62331, respectively. These figures closely follow those obtained using DS and PDS, which recorded Rp2, RMSEP, and RER values of 0.97505, 0.10135%, 21.67030, and 0.98311, 0.08339%, 26.33552, respectively. Unlike conventional methods such as OSC, S/B, DS, and PDS, this novel approach does not require the analysis of identical samples across different instruments. This characteristic significantly broadens its applicability for model transfer, which is particularly beneficial for transferring specific measurement samples.
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  • 文章类型: Journal Article
    提取工艺在藏药生产中起着至关重要的作用。这项研究的重点是组装一套用于提取草药的在线近红外(NIR)光谱检测装置。将原来的红外装置改造成在线检测系统。在评估系统的稳定性后,我们将在线近红外光谱监测应用于黄酮类化合物含量(总黄酮,槲皮素-3-O-苦参,和木犀草素)。在超声提取过程中,确定了提取终点。采用9批样本构建定量和判别模型,其余两批样品的一半用于外部验证。我们的研究表明,总黄酮的残差预测偏差(RPD)值,槲皮素-3-O-槐苷和木犀草素模型超过2.5。三种成分外部验证的R值均在0.9以上,RPD值一般超过2,RSEP值在10%以内,展示了该模型强大的预测性能。五倍子黄酮类成分的提取终点大部分为18~58分钟,具有外部验证的预测提取端点之间的高度一致性,建议根据预测值准确确定提取终点。本研究可为中藏药材提取过程的在线近红外光谱质量监测提供参考。
    The extraction process plays a crucial role in the production of Tibetan medicines. This study focused on assembling a set of online near-infrared (NIR) spectroscopy detection devices for the extraction of medicinal herbs. The original infrared device was transformed into an online detection system. After evaluating the stability of the system, we applied online NIR spectroscopy monitoring to the flavonoid contents (total flavonoids, quercetin-3-O-sophoroside, and luteolin) of Meconopsis quintuplinervia Regel. during the ultrasonic extraction process and determined the extraction endpoint. Nine batches of samples were employed to construct quantitative and discriminant models, half of the remaining two batches of samples are used for external verification. Our research shows that the residual predictive deviation (RPD) values of total flavonoids, quercetin-3-O-sophoroside and luteolin models exceeded 2.5. The R values for external verification of the three ingredients were above 0.9, with RPD values generally exceeding 2 and RSEP values within 10 %, demonstrating the model\'s strong predictive performance. Most of the extraction endpoints of the flavonoid components in M. quintuplinervia ranged from 18 to 58 min, with high consistency between the predicted extraction endpoints of the external validation, suggesting accurate determination of extraction endpoints based on predicted values. This study can provide a reference for the online NIR spectroscopy quality monitoring of the extraction process of Chinese and Tibetan herbs.
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  • 文章类型: Journal Article
    这项研究迅速,准确,用客观经济的方法鉴定和评价泽泻(AR)商品的质量。传统上,AR商品的植物种类和地理来源的鉴定主要依靠经验丰富的工作人员。然而,人类身份识别的主观性和不精确性对AR的交易产生了负面影响。此外,超高效液相色谱(UPLC)和高效液相色谱(HPLC)等液相色谱方法,测定AR中三萜含量的主要方法是耗时的,贵,对机动专家的要求很高。在这项研究中,近红外(NIR)光谱和化学计量学相结合的方法被开发和利用,以解决鉴定AR商品质量的两个常见问题。通过判别分析(DA),对来自中国两个物种和四个产地的119批样品的原始近红外光谱数据进行了处理,得到了最佳的预处理数据。随后,正交偏最小二乘判别分析(OPLS-DA)和随机森林(RF)作为主要的化学计量学来分析最佳预处理数据。OPLS-DA和RF对两种AR的准确率分别为100%和97.2%,AR的四个起源分别为100%和94.4%。同时,结合偏最小二乘法(PLS)和近红外光谱技术,建立了快速、经济地预测AR中7种三萜含量的定量校正模型,以UPLC测得的三萜含量为参考值,并进行光谱预处理方法和波段选择。AR中7种三萜含量的定量模型相关系数在0.9000~0.9999之间,表明该模型具有良好的稳定性和适用性。
    This study developed a rapid, accurate, objective and economic method to identify and evaluate the quality of Alismatis Rhizoma (AR) commodities. Traditionally, the identification of plant species and geographical origins of AR commodities mainly relied on experienced staff. However, the subjectivity and inaccuracy of human identification negatively impacted the trade of AR. Besides, liquid chromatographic methods such as ultra-high-performance liquid chromatography (UPLC) and high-performance liquid chromatography (HPLC), the major approach for the determination of triterpenoid contents in AR was time-consuming, expensive, and highly demanded in manoeuvre specialists. In this study, the combination of near-infrared (NIR) spectroscopy and chemometrics as the method was developed and utilised to address the two common issues of identifying the quality of AR commodities. Through the discriminant analysis (DA), the raw NIR spectroscopy data on 119 batches samples from two species and four origins in China were processed to the best pre-processed data. Subsequently, orthogonal partial least squares-discriminant analysis (OPLS-DA) and random forest (RF) as the major chemometrics were used to analyse the best pre-processed data. The accuracy rates by OPLS-DA and RF were respectively 100% and 97.2% for the two species of AR, and respectively100% and 94.4% for the four origins of AR. Meanwhile, a quantitative correction model was established to rapidly and economically predict the seven triterpenoid contents of AR through combining the partial least squares (PLS) method and NIR spectroscopy, and taking the triterpenoid contents measured by UPLC as the reference value, and carry out spectral pre-processing methods and band selection. The final quantitative model correlation coefficients of the seven triterpenoid contents of AR ranged from 0.9000 to 0.9999, indicating that prediction ability of this model had good stability and applicability.
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  • 文章类型: Journal Article
    海藻的健康益处最近增加了其市场需求。质量控制对于确保客户的兴趣和海藻养殖业的可持续发展至关重要。本研究建立了海藻羊尾藻的质量控制方法,快速而简单,利用近红外光谱(NIR)和化学计量学对不同生长阶段的梭形链球菌抗氧化能力进行预测,通过偏最小二乘判别分析(PLS-DA)和粒子群优化-支持向量机(PSO-SVM)根据生长阶段对梭形进行区分。抗氧化性能包括2,2'-嗪双-3-乙基苯并噻唑啉-6-磺酸(ABTS)清除能力,2,2-二苯基-1-吡啶酰肼(DPPH)清除能力,和铁还原抗氧化能力(FRAP)使用竞争自适应重加权抽样(CARS)-PLS模型进行量化。基于乘法散射和标准正态变量方法预处理的光谱数据,PSO-SVM模型可以准确识别所有梭形链球菌样本的生长阶段。CARS-PLS模型在预测梭形链球菌的抗氧化能力方面表现出良好的性能,对于ABTS,独立预测集中的决定系数(RP2)和均方根误差(RMSEP)值达到0.9778和0.4018%,DPPH为0.9414和2.0795%,FRAP为0.9763和2.4386μmolL-1,分别。关于抗氧化性能,梭形链球菌的质量和市场价格应按照成熟<生长<幼苗的顺序增加。总体结果表明,化学计量学的近红外光谱可以更快速,更简单地帮助梭形链球菌的质量控制。本研究还提供了一个以客户为导向的概念,基于深入了解不同生长阶段的海藻的抗氧化能力,这对于海藻市场的精确质量控制和标准化具有很高的价值。
    The healthy benefits of seaweed have increased its market demand in recent times. Quality control is crucial for seaweed to ensure the customers\' interest and the sustainable development of seaweed farming industry. This study developed a quality control method for seaweed Sargassum fusiforme, rapid and simple, using near-infrared spectroscopy (NIR) and chemometrics for the prediction of antioxidant capacity of S. fusiforme from different growth stages, S. fusiforme was distinguished according to growth stage by partial least squares-discriminant analysis (PLS-DA) and particle swarm optimization-support vector machine (PSO-SVM). The antioxidant properties including 2,2\'-azinobis-3-ethylbenzothiazoline-6-sulfonic acid (ABTS) scavenging capacity, 2,2-diphenyl-1-picrylhydrazyl (DPPH) scavenging capacity, and ferric reducing antioxidant power (FRAP) were quantified using competitive adaptive reweighted sampling (CARS)-PLS model. Based on the spectra data preprocessed by multiplicative scatter and standard normal variate methods, the PSO-SVM models can accurately identify the growth stage of all S. fusiforme samples. The CARS-PLS models exhibited good performance in predicting the antioxidant capacity of S. fusiforme, with coefficient of determination (RP2) and root mean square error (RMSEP) values in the independent prediction sets reaching 0.9778 and 0.4018 % for ABTS, 0.9414 and 2.0795 % for DPPH, and 0.9763 and 2.4386 μmol L-1 for FRAP, respectively. The quality and market price of S. fusiforme should increase in the order of maturation < growth < seedling regarding the antioxidant property. The overall results indicated that the NIR spectroscopy accompanied by chemometrics can assist for the quality control of S. fusiforme in a more rapid and simple manner. This study also provided a customer-oriented concept of seaweed quality grading based on deep insight into the antioxidant capability of S. fusiforme at different growth stages, which is highly valuable for precise quality control and standardization of seaweed market.
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  • 文章类型: Journal Article
    牛奶是一种营养价值很高的乳制品。追踪牛奶的来源可以维护消费者的利益以及乳制品市场的稳定。在这项研究中,将模糊集理论与直接线性判别分析(DLDA)相结合,提出了一种模糊直接线性判别分析(FDLDA)方法来提取牛奶的近红外光谱信息。首先,通过便携式近红外光谱仪收集牛奶样品的光谱数据。然后,数据通过Savitzky-Golay(SG)和标准正态变量(SNV)进行预处理,以降低噪声,主成分分析(PCA)降低了光谱数据的维数。此外,线性判别分析(LDA),DLDA,采用FDLDA和FDLDA将光谱数据转换为特征空间。最后,k-最近邻(KNN)分类器,使用极限学习机(ELM)和朴素贝叶斯分类器进行分类。研究结果表明,使用KNN分类器时,FDLDA的分类精度高于DLDA。FDLDA的最高识别精度,DLDA,LDA可达97.33%,94.67%,94.67%。当使用ELM和朴素贝叶斯分类器时,FDLDA的分类精度也高于DLDA,但最高的识别准确率为88.24%和92.00%,分别。因此,KNN分类器的性能优于ELM和朴素贝叶斯分类器。这项研究表明,结合FDLDA,DLDA,和LDA与近红外光谱作为确定牛奶来源的有效方法。
    Milk is a kind of dairy product with high nutritive value. Tracing the origin of milk can uphold the interests of consumers as well as the stability of the dairy market. In this study, a fuzzy direct linear discriminant analysis (FDLDA) is proposed to extract the near-infrared spectral information of milk by combining fuzzy set theory with direct linear discriminant analysis (DLDA). First, spectral data of the milk samples were collected by a portable NIR spectrometer. Then, the data were preprocessed by Savitzky-Golay (SG) and standard normal variables (SNV) to reduce noise, and the dimensionality of the spectral data was decreased by principal component analysis (PCA). Furthermore, linear discriminant analysis (LDA), DLDA, and FDLDA were employed to transform the spectral data into feature space. Finally, the k-nearest neighbor (KNN) classifier, extreme learning machine (ELM) and naïve Bayes classifier were used for classification. The results of the study showed that the classification accuracy of FDLDA was higher than DLDA when the KNN classifier was used. The highest recognition accuracy of FDLDA, DLDA, and LDA could reach 97.33%, 94.67%, and 94.67%. The classification accuracy of FDLDA was also higher than DLDA when using ELM and naïve Bayes classifiers, but the highest recognition accuracy was 88.24% and 92.00%, respectively. Therefore, the KNN classifier outperformed the ELM and naïve Bayes classifiers. This study demonstrated that combining FDLDA, DLDA, and LDA with NIR spectroscopy as an effective method for determining the origin of milk.
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  • 文章类型: Journal Article
    铁皮石斛(D.officinale),通常用作草药和食品应用的两用植物,对健康有益的组成部分和广泛的经济价值引起了相当大的关注。牛黄的抗氧化能力对保证其保健价值和维护消费者利益具有重要意义。然而,常用的评价铁皮草抗氧化能力的分析方法耗时,辛苦,而且昂贵。在这项研究中,采用近红外(NIR)光谱和化学计量学建立了一种快速、准确的方法测定2,2'-氮杂双-3-乙基苯并噻唑啉-6-磺酸(ABTS)的清除能力,2,2-二苯基-1-吡啶酰肼(DPPH)清除能力,和铁还原抗氧化能力(FRAP)。基于偏最小二乘(PLS)算法建立了定量模型。两种波长选择方法,即遗传算法(GA)和竞争自适应重加权抽样(CARS)方法,用于模型优化。与其他PLS模型相比,CARS-PLS模型表现出优越的预测性能。ABTS交叉验证的均方根误差(RMSECV),FRAP,DPPH为0.44%,2.64μmol/L,和2.06%,分别。结果表明,近红外光谱结合CARS-PLS模型在快速预测铁皮菜抗氧化活性方面具有潜在的应用价值。该方法可以作为常规分析方法的替代方法,用于有效地定量D.officinale的抗氧化性能。
    Dendrobium officinale (D. officinale), often used as a dual-use plant with herbal medicine and food applications, has attracted considerable attention for health-benefiting components and wide economic value. The antioxidant ability of D. officinale is of great significance to ensure its health care value and safeguard consumers\' interests. However, the common analytical methods for evaluating the antioxidant ability of D. officinale are time-consuming, laborious, and costly. In this study, near-infrared (NIR) spectroscopy and chemometrics were employed to establish a rapid and accurate method for the determination of 2,2\'-azinobis-3-ethylbenzothiazoline-6-sulfonic acid (ABTS) scavenging capacity, 2,2-diphenyl-1-picrylhydrazyl (DPPH) scavenging capacity, and ferric reducing antioxidant power (FRAP) in D. officinale. The quantitative models were developed based on the partial least squares (PLS) algorithm. Two wavelength selection methods, namely the genetic algorithm (GA) and competitive adaptive reweighted sampling (CARS) method, were used for model optimization. The CARS-PLS models exhibited superior predictive performance compared to other PLS models. The root mean square errors of cross-validation (RMSECVs) for ABTS, FRAP, and DPPH were 0.44%, 2.64 μmol/L, and 2.06%, respectively. The results demonstrated the potential application of NIR spectroscopy combined with the CARS-PLS model for the rapid prediction of antioxidant activity in D. officinale. This method can serve as an alternative to conventional analytical methods for efficiently quantifying the antioxidant properties in D. officinale.
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  • 文章类型: Journal Article
    全球对蛋白质的需求呈上升趋势,花生蛋白粉已经成为一个重要的参与者,由于其可负担性和高质量,具有巨大的未来市场潜力。然而,该行业目前缺乏快速质量检测的有效方法。本文通过引入具有近红外光谱(NIR)的便携式设备来快速评估花生蛋白粉的质量,从而解决了这一差距。主成分分析(PCA),偏最小二乘(PLS),采用广义回归神经网络(GRNN)方法构建模型,进一步提高了装置的精度和效率。结果表明,新建立的NIR方法与PLS和GRNN分析同时预测脂肪,蛋白质,花生蛋白粉的水分。GRNN模型显示出比PLS模型更好的预测性能,脂肪的校准相关系数(Rcal),蛋白质,花生蛋白粉的水分分别为0.995、0.990和0.990,残差预测偏差(RPD)分别为10.82、10.03和8.41。研究结果揭示了便携式近红外光谱设备结合GRNN方法实现了花生蛋白粉的快速定量分析。这一进步为该设备在行业中的重要应用,潜在的革命性的质量测试程序,并确保高质量产品的一致交付,以满足消费者的需求。
    The global demand for protein is on an upward trajectory, and peanut protein powder has emerged as a significant player, owing to its affordability and high quality, with great future market potential. However, the industry currently lacks efficient methods for rapid quality testing. This research paper addressed this gap by introducing a portable device with employed near-infrared spectroscopy (NIR) to quickly assess the quality of peanut protein powder. The principal component analysis (PCA), partial least squares (PLS), and generalized regression neural network (GRNN) methods were used to construct the model to further enhance the accuracy and efficiency of the device. The results demonstrated that the newly established NIR method with PLS and GRNN analysis simultaneously predicted the fat, protein, and moisture of peanut protein powder. The GRNN model showed better predictive performance than the PLS model, the correlation coefficient in calibration (Rcal) of the fat, the protein, and the moisture of peanut protein powder were 0.995, 0.990, and 0.990, respectively, and the residual prediction deviation (RPD) were 10.82, 10.03, and 8.41, respectively. The findings unveiled that the portable NIR spectroscopic equipment combined with the GRNN method achieved rapid quantitative analysis of peanut protein powder. This advancement holds a significant application of this device for the industry, potentially revolutionizing quality testing procedures and ensuring the consistent delivery of high-quality products to fulfil consumer desires.
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  • 文章类型: Journal Article
    背景:Taraxacumkok-saghyzRodin(TKS)是天然橡胶(NR)的高度潜在来源,适应性强,以及机械化种植和收获的适用性。然而,当前检测NR含量的方法相对繁琐,需要开发快速检测模型。本研究利用近红外光谱技术建立了TKS根段和粉末样品中NR含量的快速检测模型。使用一年内不同生长阶段的K445菌株和与蒲公英杂交的129个TKS样品获得其近红外光谱数据。采用碱沸法检测样品根部的橡胶含量。采用蒙特卡罗抽样方法(MCS)对TKS和粉末样本的根段进行异常数据过滤,分别。使用SPXY算法以3:1的比率划分训练集和验证集。使用移动窗口平滑(MWS)对原始光谱进行预处理,标准归一化变量(SNV),乘法散射校正(MSC),和一阶导数(FD)算法。采用竞争自适应重加权采样(CARS)算法和NR相应的化学特征波段进行波段筛选。偏最小二乘(PLS),随机森林(RF),轻量级梯度增强机(LightGBM),采用卷积神经网络(CNN)算法,针对全波段,CARS算法,和对应于NR的化学特征带。确定了对于高橡胶含量区间(橡胶含量>15%)具有最佳预测性能的模型。
    结果:结果表明,TKS根段和粉末样品的最佳橡胶含量预测模型为MWS-FDCASR-RF和MWS-FD化学特征带RF,分别。他们各自的RP2,RMSEP,RPDP值为0.951、0.979、1.814、1.133、4.498和6.845。在高橡胶含量范围内,基于LightGBM算法的模型具有最佳的预测性能,根段和粉末样品的RMSEP分别为0.752和0.918。
    结论:这项研究表明,干燥的TKS根粉样品比分段样品更适合构建橡胶含量预测模型,根粉样品的预测能力优于根分段样品。特别是在升高的橡胶含量范围内,使用LightGBM算法制定的模型具有优越的预测性能,为未来TKS内容的快速检测技术提供了理论依据。
    BACKGROUND: Taraxacum kok-saghyz Rodin (TKS) is a highly potential source of natural rubber (NR) due to its wide range of suitable planting areas, strong adaptability, and suitability for mechanized planting and harvesting. However, current methods for detecting NR content are relatively cumbersome, necessitating the development of a rapid detection model. This study used near-infrared spectroscopy technology to establish a rapid detection model for NR content in TKS root segments and powder samples. The K445 strain at different growth stages within a year and 129 TKS samples hybridized with dandelion were used to obtain their near-infrared spectral data. The rubber content in the root of the samples was detected using the alkaline boiling method. The Monte Carlo sampling method (MCS) was used to filter abnormal data from the root segments of TKS and powder samples, respectively. The SPXY algorithm was used to divide the training set and validation set in a 3:1 ratio. The original spectrum was preprocessed using moving window smoothing (MWS), standard normalized variate (SNV), multiplicative scatter correction (MSC), and first derivative (FD) algorithms. The competitive adaptive reweighted sampling (CARS) algorithm and the corresponding chemical characteristic bands of NR were used to screen the bands. Partial least squares (PLS), random forest (RF), Lightweight gradient augmentation machine (LightGBM), and convolutional neural network (CNN) algorithms were employed to establish a model using the optimal spectral processing method for three different bands: full band, CARS algorithm, and chemical characteristic bands corresponding to NR. The model with the best predictive performance for high rubber content intervals (rubber content > 15%) was identified.
    RESULTS: The results indicated that the optimal rubber content prediction models for TKS root segments and powder samples were MWS-FD CASR-RF and MWS-FD chemical characteristic band RF, respectively. Their respective R P 2 , RMSEP, and RPDP values were 0.951, 0.979, 1.814, 1.133, 4.498, and 6.845. In the high rubber content range, the model based on the LightGBM algorithm had the best prediction performance, with the RMSEP of the root segments and powder samples being 0.752 and 0.918, respectively.
    CONCLUSIONS: This research indicates that dried TKS root powder samples are more appropriate for constructing a rubber content prediction model than segmented samples, and the predictive capability of root powder samples is superior to that of root segmented samples. Especially in the elevated rubber content range, the model formulated using the LightGBM algorithm has superior predictive performance, which could offer a theoretical basis for the rapid detection technology of TKS content in the future.
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  • 文章类型: Journal Article
    棉籽富含油和蛋白质。然而,其抗营养因子含量,植酸(PA),限制了它的使用。近红外(NIR)光谱,结合化学计量学,是一种高效、环保的作物品质分析技术。尽管有潜力,目前还没有建立测量模糊棉籽中PA含量的NIR模型。在这项研究中,共456份模糊棉籽样品作为实验材料。光谱预处理,包括一阶导数(1D)和标准正变量变换(SNV),被应用,和线性偏最小二乘(PLS),非线性支持向量机(SVM),利用随机森林(RF)方法开发了准确的校准模型,用于预测模糊棉籽中PA的含量。结果表明,光谱预处理显著提高了模型的预测性能,RF模型表现出最佳的预测性能。RF模型的预测决定系数(R2p)为0.9114,残差预测偏差(RPD)为3.9828,表明其在测量模糊棉籽中PA含量方面具有很高的准确性。此外,这种方法避免了昂贵且耗时的棉籽脱皮和破碎,使其成为一种经济和环保的替代品。
    Cottonseed is rich in oil and protein. However, its antinutritional factor content, of phytic acid (PA), has limited its utilization. Near-infrared (NIR) spectroscopy, combined with chemometrics, is an efficient and eco-friendly analytical technique for crop quality analysis. Despite its potential, there are currently no established NIR models for measuring the PA content in fuzzy cottonseeds. In this research, a total of 456 samples of fuzzy cottonseed were used as the experimental materials. Spectral pre-treatments, including first derivative (1D) and standard normal variable transformation (SNV), were applied, and the linear partial least squares (PLS), nonlinear support vector machine (SVM), and random forest (RF) methods were utilized to develop accurate calibration models for predicting the content of PA in fuzzy cottonseed. The results showed that the spectral pre-treatment significantly improved the prediction performance of the models, with the RF model exhibiting the best prediction performance. The RF model had a coefficient of determination in prediction (R2p) of 0.9114, and its residual predictive deviation (RPD) was 3.9828, which indicates its high accuracy in measuring the PA content in fuzzy cottonseed. Additionally, this method avoids the costly and time-consuming delinting and crushing of cottonseeds, making it an economical and environmentally friendly alternative.
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