Flexible Trilinearity Alignment (FTA) and Shift Invariant Transformation (SIT) Constraints in Three-Way Multivariate Curve Resolution Data Analysis

IF 2.3 4区 化学 Q1 SOCIAL WORK Journal of Chemometrics Pub Date : 2024-08-08 DOI:10.1002/cem.3581
Xin Zhang, Romà Tauler
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Abstract

In this work, two alternative ways of analyzing three-way data with multivariate curve resolution alternating least squares (MCR-ALS) using the trilinearity constraint are described and compared. Different synthetic datasets and experimental three-way datasets covering different scenarios are analyzed, and the results obtained are compared. The two new different ways of applying the trilinearity constraint are named flexible trilinearity alignment (FTA) and shift invariant transformation (SIT). The effects of noise in the application of both types of constraints are investigated in detail. Results show that both approaches are particularly adequate for those cases like in gas chromatography and especially in liquid chromatography where the elution profiles of the same chemical component in different chromatographic runs are not totally reproducible because they are time shifted, although they preserve their shape. When strong time shifts and co-elution occur, then the “standard” trilinear model does not work, and alternative approaches should be used, such as the MCR extended bilinear model to multiset (multirun) data, or the proposed relaxation of the trilinearity constraint in the FTA and SIT methods to capture the time drift changes produced in the elution profiles of the resolved components.

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三向多元曲线解析数据分析中的灵活三线性对齐(FTA)和位移不变变换(SIT)约束条件
在这项工作中,描述并比较了使用三线性约束的多变量曲线分辨率交替最小二乘法(MCR-ALS)分析三向数据的两种替代方法。对涵盖不同场景的不同合成数据集和实验三向数据集进行了分析,并对所得结果进行了比较。应用三线性约束的两种新的不同方法被命名为灵活三线性配准(FTA)和移位不变变换(SIT)。在应用这两种约束时,对噪声的影响进行了详细研究。结果表明,这两种方法都特别适用于气相色谱法,尤其是液相色谱法中同一化学成分在不同色谱运行中的洗脱剖面图虽然形状保持不变,但由于时间偏移而无法完全重现的情况。当发生强烈的时间偏移和共洗脱时,"标准 "三线性模型就不起作用了,此时应采用其他方法,如针对多集(多运行)数据的 MCR 扩展双线性模型,或建议放宽 FTA 和 SIT 方法中的三线性约束,以捕捉已解析组分洗脱剖面中产生的时间漂移变化。
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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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