Feasible band boundaries computation in bilinear matrix decomposition using essential data

IF 5.7 2区化学 Q1 CHEMISTRY, ANALYTICAL

Analytica Chimica Acta Pub Date : 2025-01-22 DOI:10.1016/j.aca.2024.343538

Somaye Vali Zade , Mathias Sawall , Klaus Neymeyr , Alejandro C. Olivieri , Roma Tauler , Hamid Abdollahi

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Abstract

Background

Multivariate curve resolution methods are usually confronted with non-unique pure component factors. This rotational ambiguity can be represented by ranges of feasible profiles, which are equally compatible with the imposed constraints. Sensor-wise N-BANDS is an effective algorithm for the calculation of the bounds of feasible profiles in the presence of noise, but suffers from high computational cost.

Results

Sensor-wise N-BANDS has been combined with the concept of essential data points to speed up the computation. The combined algorithm provides full curve resolution independent of the number of chemical species. The effectiveness of the proposed algorithm is demonstrated for simulated chromatographic data and experimental spectro-electrochemical data.

Significance

With the new proposal, the boundaries of the set of feasible profiles in bilinear matrix decomposition can be estimated in a reasonable time, for any number of components, and in the presence of instrumental noise. For the simulated data, the reduction in computation time was more than 95 %. Similarly, for the relatively large experimental spectro-electrochemical data, the reduction in computation time was over 85 %.

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基于基本数据的双线性矩阵分解可行带边界计算

多元曲线解析方法经常面临非唯一纯分量因子的问题。这种旋转模糊性可以用可行轮廓的范围来表示，这些轮廓与强加的约束同样兼容。基于传感器的n - band算法是一种计算噪声条件下可行轮廓边界的有效算法，但其计算成本较高。结果基于传感器的n - band与基本数据点的概念相结合，以加快计算速度。该组合算法提供了独立于化学物种数量的完整曲线分辨率。通过模拟色谱数据和实验光谱电化学数据验证了该算法的有效性。意义利用新的建议，双线性矩阵分解中可行剖面集的边界可以在合理的时间内估计，对于任何数量的分量，并且存在仪器噪声。对于模拟数据，计算时间减少95%以上。同样，对于较大的实验光谱电化学数据，计算时间减少了85%以上。

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来源期刊

Analytica Chimica Acta 化学-分析化学

CiteScore

10.40

自引率

6.50%

发文量

1081

审稿时长

38 days

期刊介绍： Analytica Chimica Acta has an open access mirror journal Analytica Chimica Acta: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Analytica Chimica Acta provides a forum for the rapid publication of original research, and critical, comprehensive reviews dealing with all aspects of fundamental and applied modern analytical chemistry. The journal welcomes the submission of research papers which report studies concerning the development of new and significant analytical methodologies. In determining the suitability of submitted articles for publication, particular scrutiny will be placed on the degree of novelty and impact of the research and the extent to which it adds to the existing body of knowledge in analytical chemistry.