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浏览/检索结果: 共3条，第1-3条 帮助 限定条件 专题：中南大学    第一署名单位    第一作者单位    通讯作者单位     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 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 Quantitative structure‐activity relationship  Applicability domain  Model disturbance index  Outlier comparison  Retention index   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：5/0  |  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：3/0  |  提交时间：2019/12/03 Flavor compounds  Polarity  Quantitative structure-retention relationship (QSRR)  Retention index