Quantitative structure-retention relationships model for retention time prediction of veterinary drugs in food matrixes
文献类型：期刊论文
| 作者 | Noreldeen, Hamada A. A.1,2,3; Liu, Xingyu1; Wang, Xiaolin1; Fu, Yanqing1,2; Li, Zaifang1,2; Lu, Xin1; Zhao, Chunxia1; Xu, Guowang1 |
| 刊名 | International journal of mass spectrometry
 |
| 出版日期 | 2018-11-01 |
| 卷号 | 434页码:172-178 |
| 关键词 | Quantitative structure-retention relationships Liquid chromatography-mass spectrometry Illegal additives Food matrixes |
| ISSN号 | 1387-3806 |
| DOI | 10.1016/j.ijms.2018.09.022 |
| 通讯作者 | Zhao, chunxia(zhaocx@dicp.ac.cn) ; Xu, guowang(xugw@dicp.ac.cn) |
| 英文摘要 | Quantitative structure-retention relationships (qsrr) is a technique used in the prediction of the retention time of compounds based on their structure and chromatographic behavior. in this study, an easy and usable qsrr model was established based on multiple linear regression (mlr) to predict three kinds of illegal additives in food matrixes. for this purpose, 95 drugs were chosen, including a training set of 62 drugs, a test set of 30 drugs, and a real sample set of 3 drugs. the molecular descriptors for each compound were obtained by free softwares of advanced chemistry development (acd) and toxicity estimation software tool (test). after that, the mlr-based qsrr model was established, both internal and external validation was used for validation of this model. the result indicated that the following descriptors have great influence on the predicted retention time: acdlogp, alogp, alogp2, hy, ui, ib, behp1, behp2, gats1m, gats2m. the correlation coefficient for fitting model revealed a strong correlation between the drug retention time and selected molecular descriptors (r-2 = 0.966). moreover, the four validation methods (leave-one-out, k-fold cross-validation, test set, and real sample set) indicated the high reliability of this model. in conclusion, this method provided a more suitable and usable model for research work in several branches of analytical chemistry, especially in the field of food safety to improve the ability of retention time prediction for illegal additives. (c) 2018 elsevier b.v. all rights reserved. |
| WOS关键词 | PERFORMANCE LIQUID-CHROMATOGRAPHY ; ATOMIC PHYSICOCHEMICAL PARAMETERS ; RESOLUTION MASS-SPECTROMETRY ; TANIMOTO SIMILARITY INDEX ; ION CHROMATOGRAPHY ; GAS-CHROMATOGRAPHY ; TRAINING SETS ; QSRR APPROACH ; FACTOR RATIO ; BEHAVIOR |
| WOS研究方向 | Physics ; Spectroscopy |
| WOS类目 | Physics, Atomic, Molecular & Chemical ; Spectroscopy |
| 语种 | 英语 |
| WOS记录号 | WOS:000449709900025 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2373107 |
| 专题 | 大连化学物理研究所 |
| 通讯作者 | Zhao, Chunxia; Xu, Guowang |
| 作者单位 | 1.Chinese Acad Sci, CAS Key Lab Separat Sci Analyt Chem, Dalian Inst Chem Phys, Dalian 116023, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Natl Inst Oceanog & Fisheries, Marine Chem Lab, Marine Environm Div, Hurghada 84511, Egypt |
| 推荐引用方式 GB/T 7714 | Noreldeen, Hamada A. A.,Liu, Xingyu,Wang, Xiaolin,et al. Quantitative structure-retention relationships model for retention time prediction of veterinary drugs in food matrixes[J]. International journal of mass spectrometry,2018,434:172-178. |
| APA | Noreldeen, Hamada A. A..,Liu, Xingyu.,Wang, Xiaolin.,Fu, Yanqing.,Li, Zaifang.,...&Xu, Guowang.(2018).Quantitative structure-retention relationships model for retention time prediction of veterinary drugs in food matrixes.International journal of mass spectrometry,434,172-178. |
| MLA | Noreldeen, Hamada A. A.,et al."Quantitative structure-retention relationships model for retention time prediction of veterinary drugs in food matrixes".International journal of mass spectrometry 434(2018):172-178. |
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来源：大连化学物理研究所
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