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浏览/检索结果: 共4条，第1-4条 帮助 已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择发表日期升序发表日期降序提交时间升序提交时间降序题名升序题名降序作者升序作者降序 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   The study on automorphism group of ESESOC 期刊论文 computers & chemistry, 2002, 卷号: 26, 期号: 2, 页码: 119-123 Hao JF; Xu L 收藏  |  浏览/下载：164/34  |  提交时间：2010/11/03 CONNECTIVITIES HOC PROCEDURES  CHEMICAL STRUCTURES  UNIQUE DESCRIPTION  ALGORITHMS  PERCEPTION   Automorphism group algorithm in computer-aided structure elucidation 期刊论文 chinese journal of analytical chemistry, 2000, 卷号: 28, 期号: 10, 页码: 1209-1213 Hao JF; Lu X 收藏  |  浏览/下载：183/39  |  提交时间：2010/11/04 CONNECTIVITIES HOC PROCEDURES  CHEMICAL STRUCTURES  UNIQUE DESCRIPTION  PERCEPTION   Theoretical elucidation of activity differences of five phenolic antioxidants 期刊论文 ACTA PHARMACOLOGICA SINICA, 1999, 卷号: 20, 期号: 4, 页码: 363-366 作者:  Zhang, HY;  Ge, N;  Zhang, ZY 收藏  |  浏览/下载：7/0  |  提交时间：2020/01/14 antioxidants  ferulic acid  salvianic acid A  rutin  L-EGCG  paeonol  structure-activity relationship  computer-aided design