메뉴 건너뛰기




Volumn 53, Issue 1-2, 2008, Pages 1-104

Computer-assisted structure verification and elucidation tools in NMR-based structure elucidation

Author keywords

Expert system; NMR; Spectral prediction; Structure elucidation; Structure verification

Indexed keywords

COMPUTER HARDWARE; EXPERT SYSTEMS; MOLECULAR STRUCTURE; NUCLEAR MAGNETIC RESONANCE; SPECTROMETERS; TWO DIMENSIONAL;

EID: 43049183318     PISSN: 00796565     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.pnmrs.2007.04.003     Document Type: Review
Times cited : (132)

References (342)
  • 1
    • 43049160331 scopus 로고    scopus 로고
    • L.A. Gribov, V.I. Baranov, M.E. Elyashberg, Molecular spectral analysis without references, Theory (in Russian), URSS, Moscow, 2002.
    • L.A. Gribov, V.I. Baranov, M.E. Elyashberg, Molecular spectral analysis without references, Theory (in Russian), URSS, Moscow, 2002.
  • 9
    • 43049182679 scopus 로고    scopus 로고
    • M.E. Elyashberg, L.A. Gribov, V.V. Serov, Molecular spectral analysis and computers (in Russian), Nauka, Moscow, 1980.
    • M.E. Elyashberg, L.A. Gribov, V.V. Serov, Molecular spectral analysis and computers (in Russian), Nauka, Moscow, 1980.
  • 24
    • 0343530720 scopus 로고    scopus 로고
    • Schleyer P.v.R., Allinger N.L., Clark T., Gasteiger J., Kollman P.A., Schaefer III H.F., and Schreiner P.R. (Eds), Wiley, Chichester
    • Munk M.E., and Madison M.S. In: Schleyer P.v.R., Allinger N.L., Clark T., Gasteiger J., Kollman P.A., Schaefer III H.F., and Schreiner P.R. (Eds). The Encyclopedia of Computational Chemistry (1998), Wiley, Chichester 2785-2811
    • (1998) The Encyclopedia of Computational Chemistry , pp. 2785-2811
    • Munk, M.E.1    Madison, M.S.2
  • 29
    • 43049152457 scopus 로고    scopus 로고
    • 31P NMR prediction.
    • 31P NMR prediction.
  • 30
    • 43049182678 scopus 로고    scopus 로고
    • Specinfo, Chemical Concepts GmbH, D-69442 Weinheim, Germany.
    • Specinfo, Chemical Concepts GmbH, D-69442 Weinheim, Germany.
  • 32
    • 43049155606 scopus 로고    scopus 로고
    • W. Robien, CSEARCH; http://felix.orc.univie.ac.at/~wr/csearch_server_info.html.
    • W. Robien, CSEARCH; http://felix.orc.univie.ac.at/~wr/csearch_server_info.html.
  • 59
    • 43049155604 scopus 로고    scopus 로고
    • Private communications: scientists at Pfizer, GlaxoSmithKline and Novartis, 1996-2005.
    • Private communications: scientists at Pfizer, GlaxoSmithKline and Novartis, 1996-2005.
  • 60
    • 43049174245 scopus 로고    scopus 로고
    • Bio-Rad, Predict-It NMR 1.3, 2002.
    • Bio-Rad, Predict-It NMR 1.3, 2002.
  • 62
    • 43049161811 scopus 로고    scopus 로고
    • Advanced Chemistry Development, ACD/2D NMR 9.0, 1996-2005.
    • Advanced Chemistry Development, ACD/2D NMR 9.0, 1996-2005.
  • 68
    • 43049177390 scopus 로고    scopus 로고
    • Advanced Chemistry Development Inc., 110 Yonge Street, 14th floor, Toronto, ON, M5H 3V9, Canada. Available from: .
    • Advanced Chemistry Development Inc., 110 Yonge Street, 14th floor, Toronto, ON, M5H 3V9, Canada. Available from: .
  • 69
    • 43049166582 scopus 로고    scopus 로고
    • B. Lefebvre, March 3, 2005, NMR Discussion Group, Stevenage, UK. Available from: .
    • B. Lefebvre, March 3, 2005, NMR Discussion Group, Stevenage, UK. Available from: .
  • 83
    • 43049158739 scopus 로고    scopus 로고
    • ACD/CNMR Predictor v.8.0, Advanced Chemistry Development Inc., 110 Yonge Street, 14th floor, Toronto, ON, M5H 3V9, Canada.
    • ACD/CNMR Predictor v.8.0, Advanced Chemistry Development Inc., 110 Yonge Street, 14th floor, Toronto, ON, M5H 3V9, Canada.
  • 85
    • 43049161813 scopus 로고    scopus 로고
    • CambridgeSoft Corporation, CS Chem Draw PRO.
    • CambridgeSoft Corporation, CS Chem Draw PRO.
  • 86
    • 43049154055 scopus 로고    scopus 로고
    • Upstream Solutions GmbH, NMR Prediction Products (SpecTool).
    • Upstream Solutions GmbH, NMR Prediction Products (SpecTool).
  • 101
    • 43049155605 scopus 로고    scopus 로고
    • Upstream Solutions GmbH. Available from: .
    • Upstream Solutions GmbH. Available from: .
  • 106
    • 43049169575 scopus 로고    scopus 로고
    • A.J. Williams, B. Lefebvre, R. Sasaki, http://www.acdlabs.com/products/spec_lab/predict_nmr/chemnmr/.
    • A.J. Williams, B. Lefebvre, R. Sasaki, http://www.acdlabs.com/products/spec_lab/predict_nmr/chemnmr/.
  • 109
    • 43049179046 scopus 로고    scopus 로고
    • J. Meiler, Smart; http://www.krypton.org.uni-frankfurt.de/~mj, 1998.
    • J. Meiler, Smart; http://www.krypton.org.uni-frankfurt.de/~mj, 1998.
  • 111
    • 43049154054 scopus 로고    scopus 로고
    • J. Meiler, C_Shift; http://www.krypton.org.uni-frankfurt.de/~mj, 1999.
    • J. Meiler, C_Shift; http://www.krypton.org.uni-frankfurt.de/~mj, 1999.
  • 113
    • 43049177396 scopus 로고    scopus 로고
    • BASF AG, Specinfo (in-house version), 2002.
    • BASF AG, Specinfo (in-house version), 2002.
  • 114
    • 43049161812 scopus 로고    scopus 로고
    • M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian, Pittsburgh, PA, 2001.
    • M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian, Pittsburgh, PA, 2001.
  • 123
    • 43049165009 scopus 로고    scopus 로고
    • ACD/HNMR Predictor v.9.0, Advanced Chemistry Development, Inc., 110 Yonge Street, 14th floor, Toronto, Ontario, Canada M5C 1T4.
    • ACD/HNMR Predictor v.9.0, Advanced Chemistry Development, Inc., 110 Yonge Street, 14th floor, Toronto, Ontario, Canada M5C 1T4.
  • 128
    • 43049179045 scopus 로고    scopus 로고
    • PETRA can be tested on the website http://www2.chemie.uni-erlangen.de and is available from Molecular Networks GmbH, http://www.mol-net.de.
    • PETRA can be tested on the website http://www2.chemie.uni-erlangen.de and is available from Molecular Networks GmbH, http://www.mol-net.de.
  • 133
    • 43049177395 scopus 로고    scopus 로고
    • J. Gasteiger, T. Engel (Eds.), Chemoinformatics, Wiley-VCH, Weinheim, 2003, pp. 444-445.
    • J. Gasteiger, T. Engel (Eds.), Chemoinformatics, Wiley-VCH, Weinheim, 2003, pp. 444-445.
  • 135
    • 43049169569 scopus 로고    scopus 로고
    • ACD/PNMR, version 8.09, Advanced Chemistry Development Inc., 110 Yonge Street, 14th floor, Toronto, ON, M5H 3V9, Canada.
    • ACD/PNMR, version 8.09, Advanced Chemistry Development Inc., 110 Yonge Street, 14th floor, Toronto, ON, M5H 3V9, Canada.
  • 136
    • 43049154053 scopus 로고    scopus 로고
    • ACD/FNMR Predictor, version 8.09, Advanced Chemistry Development Inc., 110 Yonge Street, 14th floor, Toronto, ON, M5H 3V9, Canada.
    • ACD/FNMR Predictor, version 8.09, Advanced Chemistry Development Inc., 110 Yonge Street, 14th floor, Toronto, ON, M5H 3V9, Canada.
  • 139
    • 43049182675 scopus 로고    scopus 로고
    • ACD/NNMR Predictor, version 8.09, Advanced Chemistry Development Inc., 110 Yonge Street, 14th floor, Toronto, ON, M5H 3V9, Canada.
    • ACD/NNMR Predictor, version 8.09, Advanced Chemistry Development Inc., 110 Yonge Street, 14th floor, Toronto, ON, M5H 3V9, Canada.
  • 140
    • 43049167977 scopus 로고    scopus 로고
    • A. Moser, ACD/Labs, private communication, 2005.
    • A. Moser, ACD/Labs, private communication, 2005.
  • 141
    • 43049177394 scopus 로고    scopus 로고
    • 29Si DB. Available from: .
    • 29Si DB. Available from: .
  • 142
    • 43049177393 scopus 로고    scopus 로고
    • ACD/ChemFolder, version 8.09, Advanced Chemistry Development Inc., 110 Yonge Street, 14th floor, Toronto, ON, M5H 3V9, Canada.
    • ACD/ChemFolder, version 8.09, Advanced Chemistry Development Inc., 110 Yonge Street, 14th floor, Toronto, ON, M5H 3V9, Canada.
  • 147
    • 0003780715 scopus 로고
    • Addison-Wesley, Reading, MA
    • Harary F. Graph Theory (1971), Addison-Wesley, Reading, MA
    • (1971) Graph Theory
    • Harary, F.1
  • 149
    • 43049152455 scopus 로고    scopus 로고
    • J. Gasteiger, T. Engel (Eds.), Chemoinformatics, Wiley-VCH, Weinheim, 2003, pp. 298-300.
    • J. Gasteiger, T. Engel (Eds.), Chemoinformatics, Wiley-VCH, Weinheim, 2003, pp. 298-300.
  • 151
    • 43049171311 scopus 로고    scopus 로고
    • Schleyer P.v.R., Allinger N.L., Clark T., Gasteiger J., Kollman P.A., Schaefer III H.F., and Schreiner P.R. (Eds), Wiley, Chichester
    • Elyashberg M.E. In: Schleyer P.v.R., Allinger N.L., Clark T., Gasteiger J., Kollman P.A., Schaefer III H.F., and Schreiner P.R. (Eds). The Encyclopedia of Computational Chemistry (1998), Wiley, Chichester 1307-1312
    • (1998) The Encyclopedia of Computational Chemistry , pp. 1307-1312
    • Elyashberg, M.E.1
  • 180
    • 43049158738 scopus 로고    scopus 로고
    • http://www.firstmonday.dk/Issues/issue7_11/tuomi/.
    • http://www.firstmonday.dk/Issues/issue7_11/tuomi/.
  • 182
    • 43049172899 scopus 로고    scopus 로고
    • http://www.iupac.org/goldbook/B00732.pdf.
    • http://www.iupac.org/goldbook/B00732.pdf.
  • 187
    • 43049169573 scopus 로고    scopus 로고
    • D.H. Rouvray (Ed.), Fuzzy Logics in Chemistry, Academic Press, San Diego, 1997.
    • D.H. Rouvray (Ed.), Fuzzy Logics in Chemistry, Academic Press, San Diego, 1997.
  • 195
    • 43049171310 scopus 로고    scopus 로고
    • J. Jeener, Ampere International Summer School, Bask Polje, Yugoslavia, 1971.
    • J. Jeener, Ampere International Summer School, Bask Polje, Yugoslavia, 1971.
  • 205
    • 0142110841 scopus 로고    scopus 로고
    • Microprobes and Methodologies for Spectra Assignments: Applications
    • Grant D.M., and Harris R.K. (Eds), Wiley, Chichester
    • Martin G.E. Microprobes and Methodologies for Spectra Assignments: Applications. In: Grant D.M., and Harris R.K. (Eds). Encyclopedia of Nuclear Magnetic Resonance vol. 9 (2002), Wiley, Chichester 98-112
    • (2002) Encyclopedia of Nuclear Magnetic Resonance , vol.9 , pp. 98-112
    • Martin, G.E.1
  • 206
    • 28644441881 scopus 로고    scopus 로고
    • Small Volume and High Sensitivity NMR Probes
    • Webb G.A. (Ed), Elsevier, Amsterdam
    • Martin G.E. Small Volume and High Sensitivity NMR Probes. In: Webb G.A. (Ed). Ann. Rep. NMR Spectrosc. vol. 56 (2005), Elsevier, Amsterdam 1-96
    • (2005) Ann. Rep. NMR Spectrosc. , vol.56 , pp. 1-96
    • Martin, G.E.1
  • 209
    • 43049169570 scopus 로고
    • Inverse-Detected 2D NMR Applications in Alkaloid Chemistry
    • Linskens H.F., and Jackson J.F. (Eds), Springer, Berlin
    • Martin G.E., and Crouch R.C. Inverse-Detected 2D NMR Applications in Alkaloid Chemistry. In: Linskens H.F., and Jackson J.F. (Eds). Alkaloids: Modern Methods of Plant Analysis vol. 15 (1994), Springer, Berlin 36-46
    • (1994) Alkaloids: Modern Methods of Plant Analysis , vol.15 , pp. 36-46
    • Martin, G.E.1    Crouch, R.C.2
  • 216
    • 35448993602 scopus 로고    scopus 로고
    • Qualitative and Quantitative Exploitation of Heteronuclear Coupling Constants
    • Webb G.A. (Ed), Academic Press, San Diego
    • Martin G.E. Qualitative and Quantitative Exploitation of Heteronuclear Coupling Constants. In: Webb G.A. (Ed). Ann. Rep. NMR Spectrosc. vol. 46 (2002), Academic Press, San Diego 37-100
    • (2002) Ann. Rep. NMR Spectrosc. , vol.46 , pp. 37-100
    • Martin, G.E.1
  • 229
    • 43049163476 scopus 로고    scopus 로고
    • Solution NMR Spectroscopy
    • Gauglitz G., and Vo-Dinh T. (Eds), Wiley-VCH, New York
    • Martin G.E., Hadden C.E., and Russell D.J. Solution NMR Spectroscopy. In: Gauglitz G., and Vo-Dinh T. (Eds). Handbook of Spectroscopy vol. 1 (2003), Wiley-VCH, New York 228-231
    • (2003) Handbook of Spectroscopy , vol.1 , pp. 228-231
    • Martin, G.E.1    Hadden, C.E.2    Russell, D.J.3
  • 243
    • 43049165008 scopus 로고    scopus 로고
    • M.E. Munk, M.S. Madison, K.-P. Schulz, A. Korytko. CIC, Thirteenth Workshop, Nov. 13-15, 1998. Bad Durkheim, Germany. Available from: .
    • M.E. Munk, M.S. Madison, K.-P. Schulz, A. Korytko. CIC, Thirteenth Workshop, Nov. 13-15, 1998. Bad Durkheim, Germany. Available from: .
  • 253
    • 43049166579 scopus 로고    scopus 로고
    • http://www.specres.com.
    • http://www.specres.com.
  • 255
    • 43049152454 scopus 로고    scopus 로고
    • http://www.univ-reims.fr/Labos/UPRESA6013/GNOSIE/LSD[256].
    • http://www.univ-reims.fr/Labos/UPRESA6013/GNOSIE/LSD[256].
  • 277
    • 43049182676 scopus 로고    scopus 로고
    • http://tome.cbs.univ-montpl.fr/GIFA.
    • http://tome.cbs.univ-montpl.fr/GIFA.
  • 306
    • 43049182671 scopus 로고    scopus 로고
    • ACD/SpecManager program. This program is capable of reading data presented in practically all formats common in NMR spectroscopy. Advanced Chemistry Development Inc., 110 Yonge Street, 14th floor, Toronto, ON, M5H 3V9, Canada. Available from: .
    • ACD/SpecManager program. This program is capable of reading data presented in practically all formats common in NMR spectroscopy. Advanced Chemistry Development Inc., 110 Yonge Street, 14th floor, Toronto, ON, M5H 3V9, Canada. Available from: .
  • 312
    • 0142110841 scopus 로고    scopus 로고
    • Applications of Cryogenic NMR Probes
    • Grant D.M., and Harris R.K. (Eds), Wiley, Chichester
    • Martin G.E. Applications of Cryogenic NMR Probes. In: Grant D.M., and Harris R.K. (Eds). Encyclopedia of Nuclear Magnetic Resonance: Advances in NMR vol. 9 (2002), Wiley, Chichester 98-112
    • (2002) Encyclopedia of Nuclear Magnetic Resonance: Advances in NMR , vol.9 , pp. 98-112
    • Martin, G.E.1
  • 316
    • 43049175842 scopus 로고    scopus 로고
    • G.E. Martin, A.J. Williams, Automated Structure Elucidation of Cryoptolepine Derivatives, ACD/Labs Users Meeting, Orlando, FL, 42nd Experimental NMR Conference, March 11-16, 2001. Available from: ).
    • G.E. Martin, A.J. Williams, Automated Structure Elucidation of Cryoptolepine Derivatives, ACD/Labs Users Meeting, Orlando, FL, 42nd Experimental NMR Conference, March 11-16, 2001. Available from: ).
  • 317
    • 43049154050 scopus 로고    scopus 로고
    • A.J. Williams, M.E. Elyashberg, K.A. Blinov, S.G. Molodtsov, G.E.Martin, C.E. Hadden, Automated Structure Elucidation of Cryptolepine Derivatives, 42nd Experimental NMR Conference, Orlando, FL, Poster W& Th 221, March 11-16, 2001. Available from: .
    • A.J. Williams, M.E. Elyashberg, K.A. Blinov, S.G. Molodtsov, G.E.Martin, C.E. Hadden, Automated Structure Elucidation of Cryptolepine Derivatives, 42nd Experimental NMR Conference, Orlando, FL, Poster W& Th 221, March 11-16, 2001. Available from: .
  • 318
    • 43049158736 scopus 로고    scopus 로고
    • 15N 2D NMR at Natural Abundance - A Useful Tool for Structure Elucidation, 1st Iberoamerican NMR Meeting, Angra dos Reis, Brazil, May 9-13, 2005.
    • 15N 2D NMR at Natural Abundance - A Useful Tool for Structure Elucidation, 1st Iberoamerican NMR Meeting, Angra dos Reis, Brazil, May 9-13, 2005.
  • 331
    • 43049171309 scopus 로고    scopus 로고
    • A.J. Williams, Private Communication, Presentation on Iterative Steps Toward Automated Structural Analysis: Progress to Data and the Hurdles to Success, 7th Annual European Users' Meeting, Obernai, France, October 17-19, 2006.
    • A.J. Williams, Private Communication, Presentation on Iterative Steps Toward Automated Structural Analysis: Progress to Data and the Hurdles to Success, 7th Annual European Users' Meeting, Obernai, France, October 17-19, 2006.
  • 334
    • 43049154051 scopus 로고    scopus 로고
    • M. Mowery, Private Communication, (Presentation at ACD/Labs SMASH 2006 Seminar, Burlington, VT, USA) September 12, 2006.
    • M. Mowery, Private Communication, (Presentation at ACD/Labs SMASH 2006 Seminar, Burlington, VT, USA) September 12, 2006.
  • 335
    • 43049175843 scopus 로고    scopus 로고
    • B. Lefebvre, S.S. Golotvin, E. Vodopianov, R. Pol, T.D. Spitzer, A.J. Williams, Magn. Reson. Chem., in press.
    • B. Lefebvre, S.S. Golotvin, E. Vodopianov, R. Pol, T.D. Spitzer, A.J. Williams, Magn. Reson. Chem., in press.
  • 336
    • 43049174246 scopus 로고    scopus 로고
    • B. Lefebvre, Private Communication, (Presentation A Complete Solution for Structure Identification, March 3, 2005, NMR Discussion Group, Stevenage, UK).
    • B. Lefebvre, Private Communication, (Presentation A Complete Solution for Structure Identification, March 3, 2005, NMR Discussion Group, Stevenage, UK).
  • 337
    • 43049160330 scopus 로고    scopus 로고
    • J.J. Farias, Private Communication, (Presentation at SMASH-2001 Varian Users Conference, September 21, 2001).
    • J.J. Farias, Private Communication, (Presentation at SMASH-2001 Varian Users Conference, September 21, 2001).
  • 338
    • 43049172898 scopus 로고    scopus 로고
    • Protasis, Magnetic Resonance Microsensors, 101 Tomaras Avenue, Savoy, IL 61874. Available from: .
    • Protasis, Magnetic Resonance Microsensors, 101 Tomaras Avenue, Savoy, IL 61874. Available from: .
  • 339
    • 43049154052 scopus 로고    scopus 로고
    • R. Dunkel, http://www.sciencesoft.net/NMRanalyst_Manual/PDF/Manual.pdf.
    • R. Dunkel, http://www.sciencesoft.net/NMRanalyst_Manual/PDF/Manual.pdf.
  • 340
    • 43049179043 scopus 로고    scopus 로고
    • R. Dunkel http://www.sciencesoft.net/ENC2005/ENC_2005.ppt.
    • R. Dunkel http://www.sciencesoft.net/ENC2005/ENC_2005.ppt.
  • 341
    • 43049158737 scopus 로고    scopus 로고
    • http://www.sciencesoft.net/NMRanalyst_Manual/HTML/tutorial_III.html.
    • http://www.sciencesoft.net/NMRanalyst_Manual/HTML/tutorial_III.html.
  • 342
    • 43049179042 scopus 로고    scopus 로고
    • http://www.sciencesoft.net/NMRanalyst_Manual/HTML/tutorial_IV.html.
    • http://www.sciencesoft.net/NMRanalyst_Manual/HTML/tutorial_IV.html.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.