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Journal articles on the topic 'Structure elucidation'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

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1

Elyashberg, Mikhail, Kirill Blinov, Sergey Molodtsov, and Antony Williams. "Elucidating ‘undecipherable’ chemical structures using computer-assisted structure elucidation approaches." Magnetic Resonance in Chemistry 50, no. 1 (2012): 22–27. http://dx.doi.org/10.1002/mrc.2849.

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2

Neudert, Reinhard, and Michael Penk. "Enhanced Structure Elucidation†." Journal of Chemical Information and Computer Sciences 36, no. 2 (1996): 244–48. http://dx.doi.org/10.1021/ci9500997.

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3

Pérez, Serge, and Henri Chanzy. "Crystal structure analysis of linear polysaccharides." Proceedings, annual meeting, Electron Microscopy Society of America 45 (August 1987): 484–87. http://dx.doi.org/10.1017/s0424820100127098.

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Carbohydrates molecules are ubiquitous in Nature, where they play a crucial rôle in promoting structure, texture or establishing storage; furthermore, their implications in biological recognition is now established. Such a spectrum of functions for carbohydrates arises from their ability to generate a large number of highly specific structures from only a small number of monomeric residues. To understand the molecular basis of such native arrangements, the elucidation at the atomic level of the 3-dimensional structures has to be performed. Fiber diffraction provides a method for the structure

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4

Gray, Neil A. B., and Albert Platt. "Computer assisted structure elucidation." Analytica Chimica Acta 201 (1987): 367. http://dx.doi.org/10.1016/s0003-2670(00)85366-0.

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5

Warr, Wendy A. "COMPUTER-ASSISTED STRUCTURE ELUCIDATION." Analytical Chemistry 65, no. 24 (1993): 1087A—1095A. http://dx.doi.org/10.1021/ac00072a728.

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6

Luinge, H. J. "Data for structure elucidation." TrAC Trends in Analytical Chemistry 9, no. 6 (1990): X. http://dx.doi.org/10.1016/0165-9936(90)87049-r.

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7

DeTar, DeLosF. "Computer-Assisted Structure Elucidation." Computers & Chemistry 11, no. 3 (1987): 228. http://dx.doi.org/10.1016/0097-8485(87)80024-4.

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8

Richards, W. G. "Computer-assisted structure elucidation." Endeavour 11, no. 2 (1987): 107–8. http://dx.doi.org/10.1016/0160-9327(87)90262-6.

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9

Kuo, MING-S., DAVID A. YUREK, and STEPHEN A. MIZSAK. "Structure elucidation of ficellomycin." Journal of Antibiotics 42, no. 3 (1989): 357–60. http://dx.doi.org/10.7164/antibiotics.42.357.

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10

Elyashberg, M. E., A. J. Williams, and G. E. Martin. "Computer-assisted structure verification and elucidation tools in NMR-based structure elucidation." Progress in Nuclear Magnetic Resonance Spectroscopy 53, no. 1-2 (2008): 1–104. http://dx.doi.org/10.1016/j.pnmrs.2007.04.003.

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11

Burns, Darcy C., Eugene P. Mazzola, and William F. Reynolds. "The role of computer-assisted structure elucidation (CASE) programs in the structure elucidation of complex natural products." Natural Product Reports 36, no. 6 (2019): 919–33. http://dx.doi.org/10.1039/c9np00007k.

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12

Martin, G. E., R. C. Crouch, R. W. Dickey, H. R. Granade, and S. M. Musser. "Submicromole structure elucidation using micro inverse detection—Applications to marine toxin structure elucidation." Toxicon 34, no. 3 (1996): 307. http://dx.doi.org/10.1016/0041-0101(96)80920-2.

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13

SASAKI, Shin-ichi. "Automated Structure Elucidation System (CHEMICS)." Journal of the Mineralogical Society of Japan 17, no. 6 (1987): 289–98. http://dx.doi.org/10.2465/gkk1952.17.289.

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14

Badertscher, M., K. Bischofberger, and E. Pretsch. "Isomer generators in structure elucidation." TrAC Trends in Analytical Chemistry 16, no. 5 (1997): 234–41. http://dx.doi.org/10.1016/s0165-9936(97)00029-0.

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15

Diudea, Mircea V. "Retro–Leapfrog and structure elucidation." Journal of Mathematical Chemistry 45, no. 2 (2008): 354–63. http://dx.doi.org/10.1007/s10910-008-9410-7.

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16

Kalesse, Markus, Jun Li, Jun Xing, et al. "The Structure Elucidation of Haprolid." Synthesis 50, no. 03 (2017): 529–38. http://dx.doi.org/10.1055/s-0036-1591836.

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The assignment of two stereocenters of the natural product haprolid through the application of a profile hidden Markov model (HMM) and its confirmation through total synthesis of the natural product and of two of its diastereomers are reported. The structure elucidation of this polyketide-peptide hybrid natural product is a telling showcase of how difficult it can be to determine the absolute configuration of isolated stereocenters and the benefits of a gene cluster analysis for structure determination. The key steps of the synthesis are a selective epoxidation of a terminal olefin and the ste

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17

Danieli, Bruno, Giordano Lesma, Giovanni Palmisano, and Renata Riva. "The Structure Elucidation of Pseudothiocolchicine." Helvetica Chimica Acta 68, no. 8 (1985): 2173–76. http://dx.doi.org/10.1002/hlca.19850680812.

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18

Bremser, Wolfgang. "Structure Elucidation and Artificial Intelligence." Angewandte Chemie International Edition in English 27, no. 2 (1988): 247–60. http://dx.doi.org/10.1002/anie.198802471.

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19

Funatsu, Kimito, Carlos A. Del Carpio, and Shin ichi Sasaki. "Automated structure elucidation system — CHEMICS." Fresenius' Zeitschrift für analytische Chemie 324, no. 7 (1986): 750–59. http://dx.doi.org/10.1007/bf00468386.

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20

Elyashberg, M. E., K. A. Blinov, and E. R. Martirosian. "A new approach to computer-aided molecular structure elucidation: the expert system Structure Elucidator." Laboratory Automation & Information Management 34, no. 1 (1999): 15–30. http://dx.doi.org/10.1016/s1381-141x(99)00002-7.

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21

Deli, Jozsef, and Peter Molnar. "Paprika Carotenoids: Analysis, Isolation, Structure Elucidation." Current Organic Chemistry 6, no. 13 (2002): 1197–219. http://dx.doi.org/10.2174/1385272023373608.

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22

Leal, W. S., Y. Kuwahara, S. Matsuyama, T. Suzuki, and T. Ozawa. "GC-FTIR Potential for Structure Elucidation." Journal Of The Brazilian Chemical Society 3, no. 1 e 2 (1992): 25–29. http://dx.doi.org/10.5935/0103-5053.19920005.

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23

S. Elkhayat, E., G. A. Mohamed, and S. R. M. Ibrahim. "Activity and Structure Elucidation of Ceramides." Current Bioactive Compounds 8, no. 4 (2013): 370–409. http://dx.doi.org/10.2174/1573407211208040006.

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24

Götze, Sebastian, and Pierre Stallforth. "Structure elucidation of bacterial nonribosomal lipopeptides." Organic & Biomolecular Chemistry 18, no. 9 (2020): 1710–27. http://dx.doi.org/10.1039/c9ob02539a.

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25

Costantin, Mara B., Marcelo J. P. Ferreira, Gilberto V. Rodrigues, and Vicente P. Emerenciano. "Computer-aided Structure Elucidation of Neolignans." Natural Product Communications 5, no. 5 (2010): 1934578X1000500. http://dx.doi.org/10.1177/1934578x1000500516.

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This paper describes a new module of the expert system SISTEMAT used for the prediction of the skeletons of neolignans by 13C NMR, 1H NMR and botanical data obtained from the literature. SISTEMAT is composed of MACRONO, SISCONST, C13MACH, H1MACH and SISOCBOT programs, each analyzing data of the neolignan in question to predict the carbon skeleton of the compound. From these results, the global probability is computed and the most probable skeleton predicted. SISTEMAT predicted the skeletons of 75% of the 20 neolignans tested, in a rapid and simple procedure demonstrating its advantage for the

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26

Niessen, W. M. A. "Structure elucidation by LC-MS. Foreword." Analusis 28, no. 10 (2000): 885–87. http://dx.doi.org/10.1051/analusis:2000280885.

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27

Mittl, Peer RE, Patrick Ernst, and Andreas Plückthun. "Chaperone-assisted structure elucidation with DARPins." Current Opinion in Structural Biology 60 (February 2020): 93–100. http://dx.doi.org/10.1016/j.sbi.2019.12.009.

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28

Jayasuriya, Hiranthi, Kithsiri Herath, John G. Ondeyka, et al. "Isolation and Structure Elucidation of Thiazomycin." Journal of Antibiotics 60, no. 9 (2007): 554–64. http://dx.doi.org/10.1038/ja.2007.70.

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29

Nonaka, G. "Isolation and structure elucidation of tannins." Pure and Applied Chemistry 61, no. 3 (1989): 357–60. http://dx.doi.org/10.1351/pac198961030357.

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30

Grigoras, S., C. Qian, C. Crowder, B. Harkness, and I. Mita. "Structure Elucidation of Crystalline Poly(diphenylsiloxane)." Macromolecules 28, no. 22 (1995): 7370–75. http://dx.doi.org/10.1021/ma00126a014.

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31

Yang, J., Y. Chen, X. Feng, et al. "Isolation and Structure Elucidation of Armillaricin1." Planta Medica 55, no. 06 (1989): 564–65. http://dx.doi.org/10.1055/s-2006-962096.

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32

CHEN, L., and M. ZHANG. "ChemInform Abstract: Computer-Assisted Structure Elucidation." ChemInform 23, no. 38 (2010): no. http://dx.doi.org/10.1002/chin.199238333.

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33

Morris, G. A. "Modern NMR techniques for structure elucidation." Magnetic Resonance in Chemistry 24, no. 5 (1986): 371–403. http://dx.doi.org/10.1002/mrc.1260240502.

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34

Rössner, Ellen, Axel Zeeck, and Wilfried A. König. "Elucidation of the Structure of Hormaomycin." Angewandte Chemie International Edition in English 29, no. 1 (1990): 64–65. http://dx.doi.org/10.1002/anie.199000641.

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35

Hu, Zhoujian, Ting-Feng Yeh, Hou-min Chang, Yuji Matsumoto, and John F. Kadla. "Elucidation of the structure of cellulolytic enzyme lignin." Holzforschung 60, no. 4 (2006): 389–97. http://dx.doi.org/10.1515/hf.2006.061.

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Abstract Cellulolytic enzyme lignin (CEL) and milled wood lignin (MWL) were prepared by three different ball-milling methods. The structure of CEL at various yields was elucidated and compared with MWL using wet chemical analysis, FTIR and solution-state NMR techniques. Results show that ball milling of wood degrades β-O-4 structures in lignin. However, even after extensive ball milling, less than 25% of the β-O-4 structures were degraded. The extent of degradation was less for softwood than for hardwood lignin. Extractable lignin yield, either MWL or CEL, was the best way to assess the extent

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36

Lipkus, Alan H., and Morton E. Munk. "Automated classification of candidate structures for computer-assisted structure elucidation." Journal of Chemical Information and Modeling 28, no. 1 (1988): 9–18. http://dx.doi.org/10.1021/ci00057a002.

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37

Tolhurst, Thomas M., Brett Leedahl, Justin L. Andrews, Peter M. Marley, Sarbajit Banerjee, and Alexander Moewes. "Contrasting 1D tunnel-structured and 2D layered polymorphs of V2O5: relating crystal structure and bonding to band gaps and electronic structure." Physical Chemistry Chemical Physics 18, no. 23 (2016): 15798–806. http://dx.doi.org/10.1039/c6cp02096h.

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38

Oehme, Michael. "Separation and Structural Elucidation of Xenobiotics in the Pico- to Nanogram Scale." CHIMIA 53, no. 5 (1999): 218. https://doi.org/10.2533/chimia.1999.218.

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Structural elucidation and quantification of complex mixtures of organic compounds is a real challenge when i) the substance amount approaches the pg to ng range, ii) a lot of closely related structures are present, and iii) when no special structure-attribute allows a specific detection. The main methodological interest of our group is the development of chromatographic techniques and selective detection mechanisms allowing an unequivocal identification, structure elucidation, and quantification of xenobiotics and biotoxins in the ultra-trace range.

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39

Saielli, Giacomo. "Bulk Structure Elucidation: Computational Spectroscopy of Ionic Liquids for Bulk Structure Elucidation (Adv. Theory Simul. 10/2018)." Advanced Theory and Simulations 1, no. 10 (2018): 1870026. http://dx.doi.org/10.1002/adts.201870026.

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40

Alcock, Lisa J., Matthew D. Norris, and Michael V. Perkins. "Total synthesis and structural elucidation of spongosoritin A." Organic & Biomolecular Chemistry 16, no. 8 (2018): 1351–58. http://dx.doi.org/10.1039/c7ob03150e.

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41

Liu, Pengyuan. "Marine Toxin Structure Elucidation by Mass Spectrometry." Current Organic Chemistry 18, no. 7 (2014): 812–22. http://dx.doi.org/10.2174/138527281807140515145401.

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42

FUNATSU, Kimito. "Computer-Assisted Structure Elucidation for Organic Compound." Journal of Synthetic Organic Chemistry, Japan 51, no. 6 (1993): 516–28. http://dx.doi.org/10.5059/yukigoseikyokaishi.51.516.

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43

I. Tietz, Jonathan, and Douglas A. Mitchell. "Using Genomics for Natural Product Structure Elucidation." Current Topics in Medicinal Chemistry 16, no. 15 (2016): 1645–94. http://dx.doi.org/10.2174/1568026616666151012111439.

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44

Fatayer, Shadi, Florian Albrecht, Yunlong Zhang, et al. "Molecular structure elucidation with charge-state control." Science 365, no. 6449 (2019): 142–45. http://dx.doi.org/10.1126/science.aax5895.

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45

OSAWA, Toshihiko. "Analysis and Structure Elucidation of Natural Antioxidants." Journal of Japan Oil Chemists' Society 38, no. 10 (1989): 839–47. http://dx.doi.org/10.5650/jos1956.38.839.

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46

Ouedraogo, Maurice, Hélène Carreyre, Clarisse Vandebrouck, et al. "Structure Elucidation of a Dihydropyranone fromTapinanthus dodoneifolius." Journal of Natural Products 70, no. 12 (2007): 2006–9. http://dx.doi.org/10.1021/np070355x.

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47

Wilson, Kenneth E., Scott K. Smith, Rosemarie Kelly, et al. "Discovery, Isolation, and Structure Elucidation of Dretamycin." Journal of Natural Products 77, no. 6 (2014): 1280–86. http://dx.doi.org/10.1021/np401019t.

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48

Grishaev, A., and M. Llinas. "Protein structure elucidation from NMR proton densities." Proceedings of the National Academy of Sciences 99, no. 10 (2002): 6713–18. http://dx.doi.org/10.1073/pnas.042114399.

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49

Elyashberg, Mikhail. "Identification and structure elucidation by NMR spectroscopy." TrAC Trends in Analytical Chemistry 69 (June 2015): 88–97. http://dx.doi.org/10.1016/j.trac.2015.02.014.

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50

Scott, Robert W., Annabel C. Murphy, Ji’en Wu, et al. "Mupirocin F: structure elucidation, synthesis and rearrangements." Tetrahedron 67, no. 27-28 (2011): 5098–106. http://dx.doi.org/10.1016/j.tet.2011.05.021.

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