利用定量回归进行稳健的乘法散点校正

IF 2.3 4区 化学 Q1 SOCIAL WORK
Bahram Hemmateenejad, Nabiollah Mobaraki, Knut Baumann
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引用次数: 0

摘要

本文介绍了一种用于红外光谱乘法散射校正(MSC)的稳健方法。通过使用量子回归,可以识别出与回归无关的离群波长(与浓度相关的波长),从而将其排除在回归模型之外。这种新的 MCS 方法可以以简单或扩展的形式实现,比最近提出的方法简单得多,而且只需调整一个超参数(量值)。为此,基于残差分析的评分函数可以自动确定正确的量化值。首先使用模拟数据集对该方法进行了说明,然后通过分析一些实验数据集对其进行了验证。结果发现,我们的新方法在存在强离群变量的情况下表现良好。另一方面,当数据集与离群波长无关时,这种方法的表现与传统的 MSC 方法类似。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Robust Multiplicative Scatter Correction Using Quantile Regression

Robust Multiplicative Scatter Correction Using Quantile Regression

A robust method for multiplicative scatter correction (MSC) in infrared spectroscopy is presented. Using quantile regression, the outlier wavelengths (concentration-dependent wavelengths) that are irrelevant to the regression are identified and therefore excluded from the regression model. This new MCS method, which could be implemented in its simple or extended form, is much simpler than the recently proposed methods and has only one hyperparameter (the quantile value) to be adjusted. To achieve this, a scoring function based on residual analysis can automatically determine the correct quantile value. The method is first explained using simulation data sets and then its validation is explained by analysing some experimental data sets. It was found that our new method can perform well in the presence of strong outlying variables. On the other hand, when the data sets are not associated outlying wavelengths, this method behaves similarly to the conventional MSC method.

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来源期刊
Journal of Chemometrics
Journal of Chemometrics 化学-分析化学
CiteScore
5.20
自引率
8.30%
发文量
78
审稿时长
2 months
期刊介绍: The Journal of Chemometrics is devoted to the rapid publication of original scientific papers, reviews and short communications on fundamental and applied aspects of chemometrics. It also provides a forum for the exchange of information on meetings and other news relevant to the growing community of scientists who are interested in chemometrics and its applications. Short, critical review papers are a particularly important feature of the journal, in view of the multidisciplinary readership at which it is aimed.
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