Perspectives and recent advances in quantitative structure-retention relationships for high performance liquid chromatography. How far are we?

被引：20
|
作者：
Sagandykova, Gulyaim [1 ,2 ]
Buszewski, Boguslaw [1 ,2 ]
机构：
[1] Fac Chem, Dept Environm Chem & Bioanalyt, Gagarina 7, PL-87100 Torun, Poland
[2] Nicolaus Copernicus Univ, Interdisciplinary Ctr Modern Technol, Wilenska 4, PL-87100 Torun, Poland
来源：
TRAC-TRENDS IN ANALYTICAL CHEMISTRY | 2021年 / 141卷
关键词：
QSRRs; Similarity; Accuracy; Biological activity; Chromatographic separation; TANIMOTO SIMILARITY INDEX; PREDICTION ACCURACY; MOLECULAR SIMILARITY; CHEMICAL SIMILARITY; TRAINING SETS; VALIDATION; MODELS; HPLC; QSAR; PHOSPHATIDYLCHOLINE;
D O I：
10.1016/j.trac.2021.116294
中图分类号：
O65 [分析化学];
学科分类号：
070302 ; 081704 ;
摘要：
Quantitative structure-retention relationships (QSRRs) have found numerous applications in analytical science. Since first adaptation of linear free energy relationships for process of chromatographic separation, the significant progress in development of QSRR models has been achieved. Models gained statistical significance and improved values of prediction accuracy as well as started to be applied for identification of proteins, metabolites in non-targeted analysis and determination of relative biological activities of solutes. The ongoing progress of development of QSRR models for different chromatographic systems may lead researchers to the reasonable question: how far are we from industrial scale application of QSRRs? The current review paper is aimed to discuss crucial points, achievements and recent advances, future perspectives in QSRR applications to reflect on this question. (c) 2021 Elsevier B.V. All rights reserved.
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页数：10
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