尺寸稳定的批量模式模型更新方法

IF 2.7 3区 化学 Q2 CHEMISTRY, ANALYTICAL Vibrational Spectroscopy Pub Date : 2024-07-04 DOI:10.1016/j.vibspec.2024.103717
Zhonghai He , Xuwang Chen , Zhanbo Feng , Xiaofang Zhang
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引用次数: 0

摘要

在近红外光谱分析中,由于测量环境和样品特性的变化,模型的预测性能可能会下降。模型的维护或更新对于保持预测准确性至关重要。最先进的模型更新方法包括标记新样本并将其纳入校准集。然而,这种策略会导致校准数据集的规模不断扩大,而且新样本的比例较低,使得模型更新过程效率低下。为了提高更新效率,我们提出了一种规模稳定的更新策略,即同时增加新样本和去除旧样本。这是通过利用新样本集作为识别和删除差异显著的旧标记样本的基础来实现的。为了提高标记效率,采用了批量模式更新。首先,对校准样本进行聚类,以产生与新的更新集大小相当的多个聚类。随后,计算多个旧样本集群与新集群之间的差异。差异最大的旧样本簇被移除,同时加入新样本集,以保持校准集大小的稳定性。在计算集合相似度时,采用了多指数融合方法,以确保判断的准确性。通过模拟和真实数据验证了该方法的有效性。
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Size stable batch mode model updating method

In near-infrared spectroscopy analysis, the predictive performance of models may degrade due to variations in the measurement environment and sample properties. Maintenance or updates to the model are essential to uphold prediction accuracy. The state-of-the-art approach for model updates involves labeling new samples and incorporating them into the calibration set. However, this strategy leads to an escalating size of the calibration dataset, and the low ratio of new samples renders the model update process inefficient. To enhance update efficiency, a size-stable updating strategy is presented which involves the simultaneous addition of new samples and removal of old samples. This is achieved by utilizing the new set as a basis for identifying and deleting significantly different old labeled samples. To improve labeling efficiency, a batch mode update is employed. Initially, calibration samples are clustered to yield multiple clusters with comparable sizes to the new update set. Subsequently, differences between multiple old sample clusters and the new set are calculated. The old sample cluster that most different are removed, accompanied by the addition of the new sample set to maintain calibration set size stability. In calculating set similarity, a multi-indices fusion method is employed to ensure accurate judgments. The efficacy of this method is validated through simulated and real data.

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来源期刊
Vibrational Spectroscopy
Vibrational Spectroscopy 化学-分析化学
CiteScore
4.70
自引率
4.00%
发文量
103
审稿时长
52 days
期刊介绍: Vibrational Spectroscopy provides a vehicle for the publication of original research that focuses on vibrational spectroscopy. This covers infrared, near-infrared and Raman spectroscopies and publishes papers dealing with developments in applications, theory, techniques and instrumentation. The topics covered by the journal include: Sampling techniques, Vibrational spectroscopy coupled with separation techniques, Instrumentation (Fourier transform, conventional and laser based), Data manipulation, Spectra-structure correlation and group frequencies. The application areas covered include: Analytical chemistry, Bio-organic and bio-inorganic chemistry, Organic chemistry, Inorganic chemistry, Catalysis, Environmental science, Industrial chemistry, Materials science, Physical chemistry, Polymer science, Process control, Specialized problem solving.
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