Frequency-Domain Alignment of Heterogeneous, Multidimensional Separations Data Through Complex Orthogonal Procrustes Analysis

IF 2.3 4区 化学 Q1 SOCIAL WORK
Michael Sorochan Armstrong
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引用次数: 0

Abstract

Multidimensional separations data have the capacity to reveal detailed information about complex biological samples. However, data analysis has been an ongoing challenge in the area because the peaks that represent chemical factors may drift over the course of several analytical runs along the first- and second-dimension retention times. This makes higher level analyses of the data difficult, because a 1–1 comparison of samples is seldom possible without sophisticated preprocessing routines. This work offers a very simple solution to the alignment problem through an orthogonal Procrustes analysis of the frequency-domain representation of the data, which for each coefficient relative drift and amplitude are represented as a complex number. Its performance on synthetically generated data presenting nonlinear retention distortions is evaluated, in addition to its applicability to quantitative problems using experimental calibration, and untargeted metabolomics data. This analysis is extremely simple and can be recreated using just a few lines of code, relying only on fast algorithms for matrix multiplication and Fourier transforms.

基于复正交Procrustes分析的异构、多维分离数据频域对齐
多维分离数据有能力揭示复杂生物样品的详细信息。然而,数据分析一直是该领域的一个挑战,因为代表化学因素的峰值可能会在沿一维和二维保留时间的几次分析运行过程中漂移。这使得对数据进行更高层次的分析变得困难,因为如果没有复杂的预处理程序,很少可能对样本进行1-1比较。这项工作通过对数据的频域表示进行正交Procrustes分析,为校准问题提供了一个非常简单的解决方案,其中每个系数的相对漂移和幅度都表示为复数。除了对使用实验校准的定量问题和非靶向代谢组学数据的适用性外,还评估了其在呈现非线性保留扭曲的综合生成数据上的性能。这个分析非常简单,只需几行代码就可以重新创建,只依赖于矩阵乘法和傅里叶变换的快速算法。
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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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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