Prediction of amino resin solids content with PLS based on NIR: Improving model performance using a data balancing strategy

IF 4.9 2区 化学 Q1 CHEMISTRY, ANALYTICAL Microchemical Journal Pub Date : 2025-03-06 DOI:10.1016/j.microc.2025.113279
Roberto Magalhães , Nádia T. Paiva , Fernão D. Magalhães , F.G. Martins
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Abstract

Monitoring the solids content (SC) of amino resins plays a significant role in reducing costs and increasing production efficiency in the wood-based panels (WBP) industry. The goal of this study was to use NIR spectroscopy and regression-based methods for predicting SC in amino resins. Several wavenumber intervals were investigated to determine the best regions of the spectrum for model improvement. To address dataset imbalances, an oversampling technique was used, resulting in a more accurate representation of underrepresented SC values in the initial dataset.
The calibration and test set splitting were performed using the random (RD) method, as well as the Sample set Partitioning based on joint X–Y distances (SPXY) and Kennard-Stone (KS) methods, which improved model reliability by providing calibration data that covered the entire input space. Predictive models were developed using Partial Least Squares (PLS) regression, with the number of latent variables optimized through 10-fold cross-validation. Combining wavenumber interval selection, oversampling, and the KS split enabled significantly improved prediction performance metrics and robustness. This approach provides an effective alternative for the WBP industry, allowing for more efficient and robust quality control of amino resins. The best model had a maximum absolute error of 0.3 % on the test set, which was comparable to the performance of the reference method, demonstrating its potential for use in industrial applications.

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基于近红外的PLS预测氨基树脂固体含量:使用数据平衡策略改善模型性能
监测氨基树脂的固体含量(SC)在降低成本和提高人造板(WBP)行业的生产效率方面发挥着重要作用。本研究的目的是利用近红外光谱和基于回归的方法预测氨基树脂中的SC。研究了几个波数区间,以确定谱的最佳区域,以改进模型。为了解决数据集不平衡问题,使用了过采样技术,从而更准确地表示初始数据集中未被充分代表的SC值。使用随机(RD)方法进行校准和测试集分割,以及基于联合X-Y距离(SPXY)和Kennard-Stone (KS)方法的样本集分割,通过提供覆盖整个输入空间的校准数据,提高了模型的可靠性。采用偏最小二乘(PLS)回归建立预测模型,并通过10倍交叉验证优化潜在变量数量。结合波数间隔选择、过采样和KS分割,可以显著提高预测性能指标和鲁棒性。这种方法为WBP行业提供了一种有效的替代方法,允许对氨基树脂进行更有效和可靠的质量控制。最佳模型在测试集上的最大绝对误差为0.3%,与参考方法的性能相当,表明其在工业应用中的潜力。
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来源期刊
Microchemical Journal
Microchemical Journal 化学-分析化学
CiteScore
8.70
自引率
8.30%
发文量
1131
审稿时长
1.9 months
期刊介绍: The Microchemical Journal is a peer reviewed journal devoted to all aspects and phases of analytical chemistry and chemical analysis. The Microchemical Journal publishes articles which are at the forefront of modern analytical chemistry and cover innovations in the techniques to the finest possible limits. This includes fundamental aspects, instrumentation, new developments, innovative and novel methods and applications including environmental and clinical field. Traditional classical analytical methods such as spectrophotometry and titrimetry as well as established instrumentation methods such as flame and graphite furnace atomic absorption spectrometry, gas chromatography, and modified glassy or carbon electrode electrochemical methods will be considered, provided they show significant improvements and novelty compared to the established methods.
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