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Volumn 39, Issue 4, 1999, Pages 659-665

Computer aided method for chemical structure elucidation using spectral databases and 13C NMR correlation tables

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER AIDED ANALYSIS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUERY LANGUAGES;

EID: 0032646914     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci980184p     Document Type: Article
Times cited : (12)

References (27)
  • 3
    • 0039713894 scopus 로고
    • Artificial intelligence in chemistry
    • Gray, N. A. B. Artificial Intelligence in Chemistry. Anal. Chim. Acta 1988, 210, 9-32.
    • (1988) Anal. Chim. Acta , vol.210 , pp. 9-32
    • Gray, N.A.B.1
  • 4
    • 0011987302 scopus 로고
    • The DENDRAL project: Resent advances in computer-assisted structure elucidation
    • Smith, D. H.; Gray, N. A. B.; Nourse, J. G.; Crandell, C. W. The DENDRAL Project: Resent Advances in Computer-Assisted Structure Elucidation. Anal. Chim. Acta 1981, 133, 471-497.
    • (1981) Anal. Chim. Acta , vol.133 , pp. 471-497
    • Smith, D.H.1    Gray, N.A.B.2    Nourse, J.G.3    Crandell, C.W.4
  • 5
    • 0001042799 scopus 로고    scopus 로고
    • Resent advances in the automated structure elucidation system, CHEMICS. Utilization of two-dimensional NMR spectral information and development of peripheral function for examination of candidates
    • Funatsu, K.; Sasaki, S. Resent advances in the Automated Structure Elucidation System, CHEMICS. Utilization of Two-Dimensional NMR Spectral Information and Development of Peripheral Function for Examination of Candidates. J. Chem. Inf. Comput. Sci. 1996, 36, 190-204.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 190-204
    • Funatsu, K.1    Sasaki, S.2
  • 6
    • 0031590939 scopus 로고    scopus 로고
    • X-PERT: A user-friendly expert system for molecular structure elucidation by spectral methods
    • Elyashberg, M. E.; Martirosian, R. R.; Karasev, Y. Z.; Thiele, H.; Somberg, H. X-PERT: a user-friendly expert system for molecular structure elucidation by spectral methods. Anal. Chim. Acta 1997, 337, 265-286.
    • (1997) Anal. Chim. Acta , vol.337 , pp. 265-286
    • Elyashberg, M.E.1    Martirosian, R.R.2    Karasev, Y.Z.3    Thiele, H.4    Somberg, H.5
  • 7
    • 0001219165 scopus 로고
    • CASE, a computer model of the structure eluciation process
    • Shelley, C. A.; Munk, M. E. CASE, a computer model of the structure eluciation process. Anal. Chim. Acta 1981, 133, 507-516.
    • (1981) Anal. Chim. Acta , vol.133 , pp. 507-516
    • Shelley, C.A.1    Munk, M.E.2
  • 8
    • 0000103485 scopus 로고    scopus 로고
    • Spectra estimation for computer-aided structure determination
    • Schaller, R. B.; Munk, M. E.; Pretsch, E. Spectra Estimation for Computer-Aided Structure Determination. J. Chem. Inf: Comput. Sci. 1996, 36, 239-243.
    • (1996) J. Chem. Inf: Comput. Sci. , vol.36 , pp. 239-243
    • Schaller, R.B.1    Munk, M.E.2    Pretsch, E.3
  • 9
    • 0025898814 scopus 로고
    • Spectral databases chemom
    • Warr, W. A. Spectral Databases Chemom. Intell. Lab. Syst. 1991, 10, 279-292.
    • (1991) Intell. Lab. Syst. , vol.10 , pp. 279-292
    • Warr, W.A.1
  • 10
    • 0012481593 scopus 로고
    • SpecInfo - A multidimensional spectroscopic interpretation system
    • Bremser, W.; Grzonka, M. SpecInfo - A Multidimensional Spectroscopic Interpretation System. Mikrochim. Acta 1991, 2, 483-491.
    • (1991) Mikrochim. Acta , vol.2 , pp. 483-491
    • Bremser, W.1    Grzonka, M.2
  • 12
    • 0344571084 scopus 로고
    • Computer methods for the solution of structural-analitycal problems with the help of data bases on molecular spectroscopy (MS, IR, NMR)
    • Lebedev, K. S.; Derendyaev, B. G. Computer Methods for the Solution of Structural-Analitycal Problems with the Help of Data Bases on Molecular Spectroscopy (MS, IR, NMR). Chem. Sustainable Dev. 1995, 3, 249-265.
    • (1995) Chem. Sustainable Dev. , vol.3 , pp. 249-265
    • Lebedev, K.S.1    Derendyaev, B.G.2
  • 13
    • 0000186997 scopus 로고    scopus 로고
    • Fully automated structure eluciation - A spectroscopist's dream comes true
    • Will, M.; Fachinger, W.; Richert, J. R. Fully Automated Structure Eluciation - A Spectroscopist's Dream Comes True. J. Chem. Inf. Comput. Sci. 1996, 36, 221-227.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 221-227
    • Will, M.1    Fachinger, W.2    Richert, J.R.3
  • 15
    • 0344571087 scopus 로고
    • Prediction of substructures from unknown mass spectra by the self-training interpretive and retrieval system
    • Haraki, K. S.; Venkataraghavan, R.; McLafferty, F. W. Prediction of Substructures from Unknown Mass Spectra by the Self-Training Interpretive and Retrieval System. Anal. Chem. 1981, 53, 386-392.
    • (1981) Anal. Chem. , vol.53 , pp. 386-392
    • Haraki, K.S.1    Venkataraghavan, R.2    McLafferty, F.W.3
  • 16
    • 0342463262 scopus 로고
    • Use of IR and mass spectroscopic databases to establish the structure of organic compounds
    • Lebedev, K. S. Use of IR and Mass Spectroscopic Databases to Establish the Structure of Organic Compounds. J. Anal. Chem. Engl. Tr. 1993, 48, 603-611.
    • (1993) J. Anal. Chem. Engl. Tr. , vol.48 , pp. 603-611
    • Lebedev, K.S.1
  • 19
    • 0006656198 scopus 로고    scopus 로고
    • Case studies of CSEARCH supported structure eluciation strategies: Lupeol and a new germacrane derivative
    • Seger, C.; Jandl, B.; Brader, G.; Robien, W.; Hofer, O.; Greger, H. Case studies of CSEARCH supported structure eluciation strategies: lupeol and a new germacrane derivative. Fresenius J. Anal. Chem. 1997, 359, 42-45.
    • (1997) Fresenius J. Anal. Chem. , vol.359 , pp. 42-45
    • Seger, C.1    Jandl, B.2    Brader, G.3    Robien, W.4    Hofer, O.5    Greger, H.6
  • 20
    • 0000084073 scopus 로고
    • Computer-aided elucidation of structures by carbon-13 nuclear magnetic resonance
    • Dubois, J. E.; Carabédian, M.; Dagane, I. Computer-Aided Elucidation of Structures by Carbon-13 Nuclear Magnetic Resonance. Anal. Chim. Acta 1984, 158, 217-233.
    • (1984) Anal. Chim. Acta , vol.158 , pp. 217-233
    • Dubois, J.E.1    Carabédian, M.2    Dagane, I.3
  • 21
    • 0039121803 scopus 로고
    • Generation of molecular graphs with a given set of nonoverlapping fragments
    • Molodtsov, S. G. Generation of Molecular Graphs with a Given Set of Nonoverlapping Fragments. Math. Chem. (MATCH) 1994, 30, 203-212.
    • (1994) Math. Chem. (MATCH) , vol.30 , pp. 203-212
    • Molodtsov, S.G.1
  • 22
    • 0040899962 scopus 로고
    • Computer-aided generation of molecular graphs
    • Molodtsov, G. G. Computer-Aided Generation of Molecular Graphs. Math. Chem. (MATCH) 1994, 30, 213-224.
    • (1994) Math. Chem. (MATCH) , vol.30 , pp. 213-224
    • Molodtsov, G.G.1
  • 23
    • 0029404018 scopus 로고
    • Compact code for chemical structure storage and retrieval
    • Strokov, I. A. Compact Code for Chemical Structure Storage and Retrieval. J. Chem. Inf. Comput. Sci. 1995, 35, 939-944.
    • (1995) J. Chem. Inf. Comput. Sci. , vol.35 , pp. 939-944
    • Strokov, I.A.1
  • 24
    • 0345002059 scopus 로고    scopus 로고
    • A new modular architecture for computer systems in chemistry
    • Strokov, I. I.; Lebedev, K. S. A New Modular Architecture for Computer Systems in Chemistry. J. Chem. Inf. Comput. Sci. 1996, 56, 741-745.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.56 , pp. 741-745
    • Strokov, I.I.1    Lebedev, K.S.2
  • 25
    • 0344571082 scopus 로고    scopus 로고
    • The source code and documentation on JoKey file handler is freely available at ftp://ch-inf.nioch.nsc.ru/strokov/jokey/.
  • 26
    • 0001731705 scopus 로고
    • HOSE - A novel substructure code
    • Bremser, W. HOSE - A Novel Substructure Code. Anal. Chim. Acta 1978, 103, 355-365.
    • (1978) Anal. Chim. Acta , vol.103 , pp. 355-365
    • Bremser, W.1
  • 27
    • 0001156165 scopus 로고    scopus 로고
    • New computer-aided methods for revealing structural features of unknown compounds using low resolution mass spectra
    • Lebedev, K. S., Cabrol-Bass, D. New Computer-Aided Methods for Revealing Structural Features of Unknown Compounds Using Low Resolution Mass Spectra. J. Chem. Inf. Comput. Sci. 1998, 38, 410-419.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 410-419
    • Lebedev, K.S.1    Cabrol-Bass, D.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.