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 Journal of Chemometrics Pub Date : 2024-03-28 DOI:10.1002/cem.3541
Ian A. Gough, Sarah Rassenberg, Claire Velikonja, Brandon Corbett, David R. Latulippe, Prashant Mhaskar
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引用次数: 0

摘要

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。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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Selective protein quantification on continuous chromatography equipment with limited absorbance sensing: A partial least squares and statistical wavelength selection solution

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.

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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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Issue Information Cover Image Past, Present and Future of Research in Analytical Figures of Merit Analytical Figures of Merit in Univariate, Multivariate, and Multiway Calibration: What Have We Learned? What Do We Still Need to Learn? Paul Geladi (1951–2024) Chemometrician, spectroscopist and pioneer
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