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Identification of potential vascular endothelial growth factor receptor inhibitors via tree-based learning modeling and molecular docking simulation 通过树状学习建模和分子对接模拟鉴定潜在的血管内皮生长因子受体抑制剂
IF 2.3 4区 化学 Q1 SOCIAL WORK Pub Date : 2024-04-01 DOI: 10.1002/cem.3545
Nooshin Arabi, Mohammad Reza Torabi, Afshin Fassihi, Fahimeh Ghasemi

Angiogenesis, a crucial process in tumor growth, is widely recognized as a key factor in cancer progression. The vascular endothelial growth factor (VEGF) signaling pathway is important for its pivotal role in promoting angiogenesis. The primary objective of this study was to identify a powerful classifier for distinguishing compounds as active or inactive inhibitors of VEGF receptors. To build the machine learning model, compounds were sourced from the BindingDB database. A variety of common feature selection techniques, including both filter-based and wrapper-based methods, were applied to reduce dimensionality, subsequently, overfitting problem. Robust and accurate tree-based classifiers were employed in the classification procedure. Application of the extra-tree classifier using the MultiSURF* feature selection method provided a model with superior accuracy (83.7%) compared with other feature selection techniques. High-throughput molecular docking followed by an accurate docking and comprehensive analysis of the results was performed to provide the best possible inhibitors of these receptors. Comprehensive analysis of the docking results revealed successful prediction of molecules with VEGFR1 and VEGFR2 inhibitory activity. These results emphasized that the performance of the extra-tree model, coupled with MultiSURF* feature selection, surpassed other methods in identifying chemical compounds targeting specific VEGF receptors.

血管生成是肿瘤生长的一个关键过程,被公认为是癌症进展的一个关键因素。血管内皮生长因子(VEGF)信号通路因其在促进血管生成中的关键作用而非常重要。本研究的主要目的是找出一种强大的分类器,用于区分化合物是血管内皮生长因子受体的活性抑制剂还是非活性抑制剂。为建立机器学习模型,化合物来自 BindingDB 数据库。为了降低维度和过拟合问题,研究人员采用了多种常见的特征选择技术,包括基于过滤器的方法和基于包装的方法。在分类过程中采用了稳健而准确的树型分类器。与其他特征选择技术相比,使用 MultiSURF* 特征选择方法的树外分类器提供的模型准确率更高(83.7%)。为了提供这些受体的最佳抑制剂,研究人员进行了高通量分子对接、精确对接和结果综合分析。对对接结果的综合分析表明,成功预测了具有血管内皮生长因子受体1和血管内皮生长因子受体2抑制活性的分子。这些结果表明,在鉴定针对特定血管内皮生长因子受体的化合物方面,树外模型与 MultiSURF* 特征选择相结合的性能超过了其他方法。
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引用次数: 0
Selective protein quantification on continuous chromatography equipment with limited absorbance sensing: A partial least squares and statistical wavelength selection solution 使用有限吸光度感应的连续色谱设备选择性定量蛋白质:偏最小二乘法和统计波长选择解决方案
IF 2.3 4区 化学 Q1 SOCIAL WORK Pub Date : 2024-03-28 DOI: 10.1002/cem.3541
Ian A. Gough, Sarah Rassenberg, Claire Velikonja, Brandon Corbett, David R. Latulippe, Prashant Mhaskar

Real-time selective protein quantification is an integral component of operating continuous chromatography processes. Partial least squares models fit with spectroscopic UV-Vis absorbance data have demonstrated the ability to selectively quantify proteins. With standard continuous chromatography equipment that is only capable of measuring absorbance at a few user-defined wavelengths, the problem of selecting appropriate wavelengths that maximize the measurement capability of the instrument remains unaddressed. Therefore, we propose a method for selecting wavelengths for continuous chromatography equipment. We illustrate our method using sets of protein mixtures composed of bovine serum albumin and lysozyme. The first step is to refine the raw wavelength set with a statistical t-test and an absorbance magnitude test. Then, the wavelengths within the refined spectroscopic range are ranked. Three existing techniques are evaluated – sequential forward search, variable importance to projection scores, and the least absolute shrinkage and selection operator. The best technique (in this case, sequential forward search) determines a subset of three wavelengths for further evaluation on the BioSMB PD. We use an exhaustive approach to determine the final wavelength set. We show that soft sensor models trained from the method's wavelength selections can quantify the two proteins more accurately than from the wavelength set of 230, 260 and 280 nm, by a factor of four. The method is shown to determine appropriate wavelengths for different path lengths and protein concentration ranges. Overall, we provide a tool that alleviates the analytical bottleneck for practitioners seeking to develop advanced monitoring and control methods on standard equipment.

实时选择性蛋白质定量是连续色谱操作过程中不可或缺的组成部分。与光谱紫外可见吸光度数据相匹配的偏最小二乘法模型证明了选择性定量蛋白质的能力。标准的连续色谱设备只能测量用户定义的几个波长的吸光度,如何选择合适的波长以最大限度地发挥仪器的测量能力仍是一个尚未解决的问题。因此,我们提出了一种为连续色谱设备选择波长的方法。我们用一组由牛血清白蛋白和溶菌酶组成的蛋白质混合物来说明我们的方法。第一步是通过统计 t 检验和吸光度大小检验来完善原始波长集。然后,对细化光谱范围内的波长进行排序。对现有的三种技术进行了评估--顺序前向搜索、投影分数的可变重要性以及最小绝对收缩和选择算子。最佳技术(本例中为顺序前向搜索)将确定三个波长的子集,以便在 BioSMB PD 上进行进一步评估。我们采用穷举法来确定最终的波长集。结果表明,根据该方法的波长选择训练出的软传感器模型对两种蛋白质的量化准确度要比根据 230、260 和 280 nm 波长集得出的结果高出四倍。该方法还能根据不同的路径长度和蛋白质浓度范围确定合适的波长。总之,我们提供了一种工具,可为寻求在标准设备上开发高级监测和控制方法的从业人员缓解分析瓶颈。
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引用次数: 0
Use of t-distributed stochastic neighbour embedding in vibrational spectroscopy 在振动光谱学中使用 t 分布随机邻域嵌入法
IF 2.4 4区 化学 Q1 Mathematics Pub Date : 2024-03-23 DOI: 10.1002/cem.3544
François Stevens, Beatriz Carrasco, Vincent Baeten, Juan A. Fernández Pierna

The t-distributed stochastic neighbour embedding algorithm or t-SNE is a non-linear dimension reduction method used to visualise multivariate data. It enables a high-dimensional dataset, such as a set of infrared spectra, to be represented on a single, typically two-dimensional graph, revealing its global and local structure. t-SNE is very popular in the machine learning community and has been applied in many fields, generally with the aim of visualising large datasets. In vibrational spectroscopy, t-SNE is gaining notoriety but principal component analysis (PCA) remains by far the reference method for exploratory analysis and dimension reduction. However, t-SNE may represent a real aid in the analysis of vibrational spectroscopic datasets. It provides an at-a-glance global view of the dataset allowing to distinguish the main factors influencing the spectral signal and the hierarchy between these factors, and gives an indication on the possibility of performing predictive modelling. It can also provide great support in the choice of the pre-processing, by comparing rapidly different general pre-processing approaches according to their effect on the variable of interest. Here we propose to illustrate these advantages using different datasets. We also propose an approach based on a synergy between the t-SNE and PCA methods, allowing respective advantages of each to be exploited.

t-distributed stochastic neighbour embedding algorithm(t-SNE)是一种非线性降维方法,用于可视化多变量数据。它能将高维数据集(如一组红外光谱)表示在一个单一的、典型的二维图形上,从而揭示其全局和局部结构。t-SNE 在机器学习领域非常流行,并已应用于许多领域,其目的通常是将大型数据集可视化。在振动光谱学中,t-SNE 的名气越来越大,但到目前为止,主成分分析(PCA)仍是探索性分析和降维的参考方法。然而,t-SNE 可以真正帮助分析振动光谱数据集。它提供了一个一目了然的数据集全局视图,可以区分影响光谱信号的主要因素以及这些因素之间的层次关系,并提供了进行预测建模的可能性。通过快速比较不同的一般预处理方法对相关变量的影响,它还能为选择预处理方法提供极大的支持。在此,我们建议使用不同的数据集来说明这些优势。我们还提出了一种基于 t-SNE 和 PCA 方法之间协同作用的方法,从而可以利用这两种方法各自的优势。
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引用次数: 0
Toward more efficient and effective color quality control for the large-scale offset printing process 为大型胶版印刷工艺提供更高效、更有效的色彩质量控制
IF 2.4 4区 化学 Q1 Mathematics Pub Date : 2024-03-15 DOI: 10.1002/cem.3543
Pawel Dziki, Lukasz Pieszczek, Michal Daszykowski

This study illustrates at-line application of hyperspectral imaging in the visible range for quality control of large-scale offset printing. In particular, the measurement stability of a competitive device is assessed and compared to traditional handheld and desktop spectrophotometers. The performance of the commercially available instruments was assessed based on collected spectra and their corresponding L*, a*, and b* values. The printing process was described by hyperspectral images (in visible range) of selected regions from template color fields acquired at 17 sampling occasions. Spectra constituting hyperspectral images were visualized and evaluated in the space of significant principal components obtained from the principal component analysis. Furthermore, confidence ellipses were constructed for each set of spectra characterizing a specific moment of the printing process. Comparing their mutual locations, shapes, orientations, and sizes enabled effective visualization of process variability and was more comprehensive regarding the classic approach based on information provided by desktop and handheld spectrometers.

本研究说明了在可见光范围内高光谱成像在大规模胶版印刷质量控制中的在线应用。特别是评估了竞争设备的测量稳定性,并与传统的手持式和台式分光光度计进行了比较。根据收集到的光谱及其相应的 L*、a* 和 b* 值,对商用仪器的性能进行了评估。印刷过程是通过在 17 次采样中从模板色域采集的选定区域的高光谱图像(可见光范围)来描述的。构成高光谱图像的光谱在通过主成分分析获得的重要主成分空间中被可视化和评估。此外,还为每组光谱构建了置信椭圆,以描述印刷过程的特定时刻。通过比较它们的相互位置、形状、方向和大小,可以有效地将过程的可变性可视化,与基于台式和手持式光谱仪所提供信息的传统方法相比,这种方法更加全面。
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引用次数: 0
Classification of colorectal primer carcinoma from normal colon with mid-infrared spectra 利用中红外光谱对结肠癌和正常结肠进行分类
IF 2.3 4区 化学 Q1 SOCIAL WORK Pub Date : 2024-03-13 DOI: 10.1002/cem.3542
B. Borkovits, E. Kontsek, A. Pesti, P. Gordon, S. Gergely, I. Csabai, A. Kiss, P. Pollner

In this project, we used formalin-fixed paraffin-embedded (FFPE) tissue samples to measure thousands of spectra per tissue core with Fourier transform mid-infrared spectroscopy using an FT-IR imaging system. These cores varied between normal colon (NC) and colorectal primer carcinoma (CRC) tissues. We created a database to manage all the multivariate data obtained from the measurements. Then, we applied classifier algorithms to identify the tissue based on its yielded spectra. For classification, we used the random forest, a support vector machine, XGBoost, and linear discriminant analysis methods, as well as three deep neural networks. We compared two data manipulation techniques using these models and then applied filtering. In the end, we compared model performances via the sum of ranking differences (SRD).

在该项目中,我们使用福尔马林固定石蜡包埋(FFPE)组织样本,利用傅立叶变换中红外光谱成像系统测量每个组织核的数千个光谱。这些组织核介于正常结肠(NC)和结直肠癌(CRC)组织之间。我们创建了一个数据库来管理从测量中获得的所有多元数据。然后,我们应用分类器算法,根据其产生的光谱来识别组织。在分类过程中,我们使用了随机森林、支持向量机、XGBoost 和线性判别分析方法,以及三种深度神经网络。我们使用这些模型比较了两种数据处理技术,然后进行了过滤。最后,我们通过排名差异总和(SRD)对模型性能进行了比较。
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引用次数: 0
Developing multifruit global near-infrared model to predict dry matter based on just-in-time modeling 基于即时建模,开发预测干物质的多果全球近红外模型
IF 2.4 4区 化学 Q1 Mathematics Pub Date : 2024-03-05 DOI: 10.1002/cem.3540
Puneet Mishra

Modeling near-infrared (NIR) spectral data to predict fresh fruit properties is a challenging task. The difficulty lies in creating generalized models that can work on fruits of different cultivars, seasons, and even multiple commodities of fruit. Due to intrinsic differences in spectral properties, NIR models often fail in testing, resulting in high bias and prediction errors. One current solution for achieving generalized models is to use large calibration sets measured over multiple cultivars and harvest seasons. However, current practice primarily focuses on calibration sets for single fruit commodities, disregarding the rich information available from other fruit commodities. This study aims to demonstrate the potential of locally weighted partial least-squares an example of just-in-time (JIT) modeling to develop real-time models based on calibration sets consisting of multiple fruit commodities. The study also explores JIT modeling for leveraging relevant information from other fruit commodities or adapting the model based on new samples. The application demonstrated here predicts the dry matter in fresh fruit using portable NIR spectroscopy. The results show that JIT modeling is particularly effective for multiple fruit commodities in a single calibration set. The JIT models achieved a root mean squared error of prediction (RMSEP) of 0.69% fresh weight (FW), while the traditional partial least squares (PLS) modeling RMSEP was 0.93% FW. JIT modeling can be particularly beneficial when the user has multiple fruit datasets and wants to combine them into a single dataset to utilize all the relevant information available.

建立近红外光谱数据模型以预测新鲜水果的特性是一项具有挑战性的任务。困难在于创建通用模型,使其适用于不同品种、不同季节的水果,甚至多种商品水果。由于光谱特性的内在差异,近红外模型经常在测试中失败,导致偏差和预测误差很大。目前实现通用模型的一个解决方案是使用在多个栽培品种和收获季节测量的大型校准集。然而,目前的做法主要侧重于单一水果商品的校准集,而忽略了其他水果商品的丰富信息。本研究旨在展示局部加权偏最小二乘法(JIT)建模的潜力,以开发基于由多种水果商品组成的校准集的实时模型。该研究还探讨了利用其他水果商品的相关信息或根据新样本调整模型的 JIT 建模。这里展示的应用是利用便携式近红外光谱仪预测新鲜水果的干物质。结果表明,JIT 模型对单个校准集中的多种水果商品特别有效。JIT 模型的预测均方根误差 (RMSEP) 为 0.69%,而传统的偏最小二乘法 (PLS) 模型的预测均方根误差为 0.93%。当用户拥有多个水果数据集,并希望将它们合并为一个数据集,以利用所有可用的相关信息时,JIT 建模就显得尤为有益。
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引用次数: 0
Optimizing air quality predictions: A discrete wavelet transform and long short-term memory approach with wavelet-type selection for hourly PM10 concentrations 优化空气质量预测:针对 PM10 小时浓度的离散小波变换和小波类型选择的长短期记忆方法
IF 2.4 4区 化学 Q1 Mathematics Pub Date : 2024-03-05 DOI: 10.1002/cem.3539
Gökçe Nur Taşağıl Arslan, Serpil Kılıç Depren

The rapid advancement of industrialization and urbanization has led to the global problem of air pollution. Air quality can decrease due to pollutants in the air, including types of gases and particles that are carcinogenic, causing adverse health effects. Therefore, estimating the concentration of air pollutants is of great interest as it can provide accurate information about air quality with proper planning of future activities. In this manner, this study considers Istanbul, a province with a high concentration of industry, population, and vehicle traffic. Particulate matter (PM), one of the most basic air pollutants, is stated to contain microscopic solids or liquid droplets that are small enough to be inhaled and cause serious health problems. Thus, it is recommended to apply discrete wavelet transform (DWT) and deep learning method long short-term memory (LSTM) as a hybrid model to predict the concentration of PM10. Using the mentioned methods, they can predict air pollution to have been developed within the scope of this study. Furthermore, the hybrid approach with LSTM by selecting the most appropriate discrete wavelet type emphasizes the difference of this study from the existing literature. The ability of these developed methods to make successful future predictions helps institutions and organizations that can take precautions on the subject to take action at the right time; in addition, the deep learning methods used contribute to the development of sustainable smart environmental systems. In today's environment when air pollution is increasing and threatening human health, any precaution that can be taken would improve the quality of life for all living things, reduce health issues and deaths caused by air pollution, and thus raise the degree of well-being. These findings might offer a reliable scientific evidence for Istanbul City's air pollution management, which can serve as an example for other regions.

工业化和城市化的快速发展导致了全球性的空气污染问题。空气中的污染物会导致空气质量下降,其中包括各种致癌气体和微粒,对健康造成不利影响。因此,估算空气污染物的浓度非常有意义,因为它可以提供准确的空气质量信息,从而对未来的活动进行合理规划。因此,本研究考虑了伊斯坦布尔这个工业、人口和车辆高度集中的省份。颗粒物(PM)是最基本的空气污染物之一,据说它含有微小的固体或液滴,小到足以被吸入并导致严重的健康问题。因此,建议应用离散小波变换(DWT)和深度学习方法长短期记忆(LSTM)作为混合模型来预测 PM10 的浓度。使用上述方法,可以预测本研究范围内的空气污染。此外,通过选择最合适的离散小波类型与 LSTM 的混合方法强调了本研究与现有文献的不同之处。所开发的这些方法能够成功预测未来,有助于机构和组织在适当的时候采取预防措施;此外,所使用的深度学习方法还有助于开发可持续的智能环境系统。在当今空气污染日益严重并威胁人类健康的环境下,任何可以采取的预防措施都将提高所有生物的生活质量,减少空气污染造成的健康问题和死亡,从而提高幸福指数。这些研究结果可为伊斯坦布尔市的空气污染管理提供可靠的科学依据,并为其他地区树立榜样。
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引用次数: 0
Structured discriminative Gaussian graph learning for multimode process monitoring 用于多模式过程监控的结构化判别高斯图学习
IF 2.4 4区 化学 Q1 Mathematics Pub Date : 2024-03-03 DOI: 10.1002/cem.3538
Jing Wang, Yi Liu, Dongping Zhang, Lei Xie, Jiusun Zeng

Aiming at the actual industrial process background that different modes share the same system configurations and control structure, this article proposes a novel structured discriminant Gaussian graph learning for multimode process monitoring. The proposed method considers not only the sparsity of graph model but also the measurement of data variation based on a mismatched graph and the common node support between different graphical structures. The objective function involves two sets of regularization terms: the trace terms for mismatched measurements and the 2,1-norm imposed on the union of decomposed graph matrices. Due to the introduced mismatched trace terms, the cost of matching the data points and graph models that have inconsistent class labels can be expanded, which brings more discrimination for the graph-based mode identification. While the common structure extracted by the 2,1-norm forces the estimated graph models to have structural similarities, thus alleviating the negative influence caused by graph discrimination. Once a relatively accurate and discriminative reference graph model is obtained, the downstream test graph learning and analysis can be conducted online by employing the moving window techniques. By comparing the matched and mismatched graph-based measurements, the process mode can be identified correctly and stably. To grasp the abnormal process changes, the 2,1-norm for the row sparsity is again applied to the graph difference matrices, the sensitive monitoring statistics and the fault isolation results can be obtained effectively. All the optimization problems in this paper can be solved using the alternating direction multiplier (ADMM) algorithm. The effectiveness of our proposed approach is illustrated by the application to a real blast furnace iron-making production process.

针对不同模式具有相同系统配置和控制结构的实际工业过程背景,本文提出了一种用于多模式过程监控的新型结构化判别高斯图学习方法。该方法不仅考虑了图模型的稀疏性,还考虑了基于不匹配图的数据变化测量以及不同图结构之间的共同节点支持。目标函数包含两组正则化项:不匹配测量的迹线项和施加于分解图矩阵联合的 ℓ2,1$$ {ell}_{2,1} $$ 正则。由于引入了不匹配迹线项,可以扩大类标签不一致的数据点和图模型的匹配成本,从而为基于图的模式识别带来更多的区分度。同时,ℓ2,1$$ {ell}_{2,1} $$ 准则提取的共同结构迫使估计的图模型具有结构相似性,从而减轻了图辨别带来的负面影响。一旦获得了相对准确且具有区分度的参考图模型,就可以利用移动窗口技术在线进行下游测试图的学习和分析。通过比较基于匹配图和不匹配图的测量结果,可以正确、稳定地识别过程模式。为掌握异常过程变化,对图差分矩阵再次应用行稀疏性 ℓ2,1$$ {ell}_{2,1} $$ 准则,可有效获得灵敏的监控统计和故障隔离结果。本文中的所有优化问题都可以使用交替方向乘法器(ADMM)算法求解。我们提出的方法在实际高炉炼铁生产过程中的应用说明了其有效性。
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引用次数: 0
Image-based characterization of flocculation processes through PLS inspired representation learning in convolutional neural networks 通过卷积神经网络中受 PLS 启发的表征学习对絮凝过程进行基于图像的表征
IF 2.4 4区 化学 Q1 Mathematics Pub Date : 2024-02-20 DOI: 10.1002/cem.3534
Andreas Baum, Rayisa Moiseyenko, Simon Glanville, Thomas Martini Jørgensen

Monitoring of flocculation processes such as those used in downstream processing of a fermentation broth is essential for process control. One approach is to apply microscopic imaging combined with image analysis for characterizing the state of the process. In this work, we investigate and compare the use of supervised feedforward convolutional neural network (CNN) architectures to predict the process states from the image information and compare the results with the traditional alternative of characterizing flocs based on manually engineered image features guided by human expertise. From a well-defined image data set representing six process states, the objective is to establish end-to-end classification models which are accurate but at the same time learn meaningful latent variable space representations. Specifically, we evaluate three different CNN architectures with varying degrees of regularization and compare results with logistic regression models based on inputs from two different traditional feature engineering methods. By applying global average pooling as a structural regularizer to the CNN architecture, we significantly improve the generalization performance in comparison with the classification accuracies of the traditional feature engineered models. Furthermore, we show that by imposing a projection to latent structures (PLS) like regularization framework onto the CNN, it can also learn a latent variable representation that mimics the features selected by human expertise.

监测絮凝过程(如发酵液下游处理过程中使用的絮凝过程)对于过程控制至关重要。一种方法是将显微成像与图像分析相结合,以确定过程状态的特征。在这项工作中,我们研究并比较了使用有监督的前馈卷积神经网络(CNN)架构从图像信息中预测工艺状态的方法,并将结果与根据人类专业知识指导人工设计的图像特征来表征絮凝物的传统方法进行了比较。从代表六种工艺状态的定义明确的图像数据集出发,我们的目标是建立端到端的分类模型,这些模型不仅准确,而且还能学习有意义的潜在变量空间表示。具体来说,我们评估了具有不同正则化程度的三种不同 CNN 架构,并将结果与基于两种不同传统特征工程方法输入的逻辑回归模型进行了比较。通过将全局平均池化作为结构正则化器应用于 CNN 架构,与传统特征工程模型的分类精度相比,我们显著提高了泛化性能。此外,我们还证明,通过将类似于潜在结构投影(PLS)的正则化框架强加给 CNN,CNN 还能学习一种潜在变量表示法,以模仿人类专家选择的特征。
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引用次数: 0
A novel two-phase near-infrared and midinfrared wavelength selection framework for sample classification 用于样品分类的新型两相近红外和中红外波长选择框架
IF 2.4 4区 化学 Q1 Mathematics Pub Date : 2024-02-17 DOI: 10.1002/cem.3536
Juliana Fontes, Michel J. Anzanello, João B. G. Brito, Guilherme B. Bucco

Spectral data describing product samples are typically composed of a large number of noisy and irrelevant wavelengths that tends to undermine the performance of multivariate predictive techniques. This paper proposes a two-phase framework that integrates a preselection wavelength step oriented by wavelength clustering to a wrapper-based strategy. The first phase performs a pruning process in the data that removes the less informative wavelengths relying on the spectral clustering, a technique deemed suitable to the Fourier transform infrared (FTIR) spectroscopy and near-infrared (NIR) spectroscopy data at hand. The preselected wavelengths undergo a second phase of selection efforts based on the combination of different wavelength importance indices (i.e., Bhattacharyya distance, Chi-square, ReliefF, and Gini) and classification techniques (i.e., support vector machine, k-nearest neighbors, and random forest). When applied to 11 FTIR datasets from different domains, the recommended combination of importance index and classifier increased the average accuracy by 6.37% (from 0.863 to 0.918), while retaining average 3.84% of the original spectra. The framework also improved the selection process regarding computational time.

描述产品样本的光谱数据通常由大量噪声和无关波长组成,这往往会削弱多元预测技术的性能。本文提出了一个两阶段框架,将以波长聚类为导向的预选波长步骤与基于包装的策略相结合。第一阶段在数据中执行剪枝过程,根据光谱聚类去除信息量较少的波长,这种技术被认为适用于手头的傅立叶变换红外(FTIR)光谱和近红外(NIR)光谱数据。根据不同波长重要性指数(即 Bhattacharyya 距离、Chi-square、ReliefF 和 Gini)和分类技术(即支持向量机、k-近邻和随机森林)的组合,对预选波长进行第二阶段的选择工作。当应用于来自不同领域的 11 个傅立叶变换红外数据集时,推荐的重要性指数和分类器组合将平均准确率提高了 6.37%(从 0.863 提高到 0.918),同时平均保留了 3.84% 的原始光谱。在计算时间方面,该框架还改进了选择过程。
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引用次数: 0
期刊
Journal of Chemometrics
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