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CORC

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Identification of impurities in macrolides by liquid chromatography-mass spectrometric detection and prediction of retention times of impurities by constructing quantitative structure-retention relationship (QSRR) 期刊论文
2017, 卷号: 145, 页码: 262-272
作者:  Zhang, Xia;  Li, Jin;  Wang, Chen;  Song, Danqing;  Hu, Changqin
收藏  |  浏览/下载：3/0  |  提交时间：2020/01/03
A Combinational Strategy of Model Disturbance and Outlier Comparison to Define Applicability Domain in Quantitative Structural Activity Relationship 期刊论文
Molecular Informatics, 2014, 卷号: 33, 期号: 8, 页码: 503-513
作者:  Yan, Jun;  Zhu, Wei-Wei;  Kong, Bo;  Lu, Hong-Bing;  Yun, Yong-Huan
收藏  |  浏览/下载：4/0  |  提交时间：2019/12/03
Strategies for structure elucidation of small molecules using gas chromatography-mass spectrometric data 期刊论文
TrAC - Trends in Analytical Chemistry, 2013, 卷号: 47, 页码: 37-46
作者:  Zhang, Liangxiao*;  Tang, Chunlan;  Cao, Dongsheng;  Zeng, Yingxu;  Tan, Binbin
收藏  |  浏览/下载：4/0  |  提交时间：2019/12/03
AI  Artificial intelligence  CASE  Computer-aided structure elucidation  CI  Chemical ionization  DA  Dissimilarity analysis  ECL  Equivalent chain length  EI  Electron ionization or electron impact  FAME  Fatty-acid methyl ester  FCL  Fraction chain length  GC-MS  Gas chromatography-mass spectrometry  IR  Infrared  KNN  K-nearest neighbor  LDA  Linear discriminant analysis  m/z  Mass-to-charge ratio  NIST  National Institute of Standards and Technology  NMR  Nuclear magnetic resonance  PCA  Principal component analysis  PLS-DA  Partial least squares discriminant analysis  PUFA  Polyunsaturated fatty acid  QSAR  Quantitative structure-activity relationship  RI  Retention index  RT  Retention time  SVM  Support vector machine  TOF  Time-of-flight  UFA  Unsaturated fatty acid  UV  Ultraviolet  Gas chromatography coupled to mass spectrometry (GC-MS)  Data mining  Identification accuracy  Information extraction  Mass spectral characteristics  Mass spectral transfer  Multivariate analysis  Retention index (RI)  Small molecule  Structure elucidation  
Comparison of quantitative structure-retention relationship models on four stationary phases with different polarity for a diverse set of flavor compounds 期刊论文
journal of chromatography a, 2012, 卷号: 1223, 页码: 118-125
作者:  Yan, Jun;  Cao, Dong-Sheng;  Guo, Fang-Qiu;  Zhang, Liang-Xiao;  He, Min
收藏  |  浏览/下载：22/0  |  提交时间：2015/11/09
Comparison of quantitative structure-retention relationship models on four stationary phases with different polarity for a diverse set of flavor compounds 期刊论文
Journal of Chromatography A, 2012, 卷号: 1223, 页码: 118-125
作者:  Yan, Jun;  Cao, Dong-Sheng;  Guo, Fang-Qiu;  Zhang, Liang-Xiao;  He, Min
收藏  |  浏览/下载：3/0  |  提交时间：2019/12/03
Retention Index System Transformation Method Incorporated Optimal Molecular Descriptors through Particle Swarm Optimization 期刊论文
INTELLIGENT COMPUTING THEORIES AND APPLICATIONS, ICIC 2012, 2012, 卷号: Vol.7390, 页码: 366-374
作者:  Zhang,Jun;  Gao,Qingwei;  Zheng,Chunhou
收藏  |  浏览/下载：1/0  |  提交时间：2019/04/24
Quantitative structure-retention relationships for mycotoxins and fungal metabolites in LC-MS/MS 期刊论文
JOURNAL OF SEPARATION SCIENCE, 2009, 卷号: 32, 期号: 22
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收藏  |  浏览/下载：5/0  |  提交时间：2014/12/05
Quantitative Structure-Retention Relationship study of the constituents of saffron aroma in SPME-GC-MS based on the Projection Pursuit Regression method 期刊论文
TALANTA, 2008, 卷号: 77, 期号: 1
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收藏  |  浏览/下载：6/0  |  提交时间：2014/12/05
Prediction of retention indices of drugs based on immobilized artificial membrane chromatography using Projection Pursuit Regression and Local Lazy Regression 期刊论文
JOURNAL OF SEPARATION SCIENCE, 2008, 卷号: 31, 期号: 12
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收藏  |  浏览/下载：7/0  |  提交时间：2014/12/05
Novel approaches to predict the retention of histidine-containing peptides in immobilized metal-affinity chromatography 期刊论文
PROTEOMICS, 2008, 卷号: 8, 期号: 11
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收藏  |  浏览/下载：3/0  |  提交时间：2014/12/05

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