The Development and Impact of Structure Elucidator Suite in Peer-reviewed Articles
Decades of Innovation & Successful Elucidations
Structure Elucidator Suite’s nearly three decades of development and contribution to de novo structure elucidation of natural and synthetic compounds have been documented in hundreds of peer-reviewed articles—including one of the Journal of Cheminformatics’ most accessed articles of all time entitled “Computer-Assisted Methods for Molecular Structure Elucidation: Realizing a Spectroscopist’s Dream”.
Explore the list of select references highlighting the software's impact over the years.
2000s & Earlier
M.E. Elyashberg, K.A. Blinov, E.R. Martirosian. (1999). A New Approach to Computer-Aided Molecular Structure Elucidation: the Expert System Structure Elucidator. Laboratory Automation & Information Management, 34(1), 15-30. DOI.
K.A. Blinov, M.E. Elyashberg, S.G. Molodtsov, A.J. Williams, E.R. Martirosian. (2001). An Expert System for Automated Structure Elucidation Utilizing 1H-1H, 13C-1H and 15N-1H 2D NMR Correlations. Fresenius Journal of Analytical Chemistry, 369, 709-714. DOI.
M.E. Elyashberg, K.A. Blinov, A.J. Williams, E.R. Martirosian, S.G. Molodtsov. (2002). Application of a New Expert System for the Structure Elucidation of Natural Products from Their 1D and 2D NMR Data. Journal of Natural Products, 65(5), 693-703. DOI.
K.A. Blinov, D. Carlson, M.E. Elyashberg, G.E. Martin, E.R. Martirosian, S. Molodtsov, A.J. Williams. (2003). Computer-Assisted Structure Elucidation of Natural Products with Limited 2D NMR Data: Application of the StrucEluc System. Magnetic Resonance in Chemistry, 41(5), 359-372. DOI.
M.E. Elyashberg, K.A. Blinov, E.R. Martirosian, S.G. Molodtsov, A.J. Williams, G.E. Martin. (2003). Automated Structure Elucidation - the Benefits of a Symbiotic Relationship Between the Spectroscopist and the Expert System. Journal of Heterocyclic Chemistry, 40(6), 1017-1029. DOI.
M.E. Elyashberg, K.A. Blinov, A.J. Williams, S.G. Molodtsov, G.E. Martin, E.R. Martirosian. (2004). Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments. Journal of Chemical Information and Computer Sciences, 44(3), 771-792. DOI.
M.E. Elyashberg, K.A. Blinov, S.G. Molodtsov, A.J. Williams, G.E. Martin. (2007). Fuzzy Structure Generation: A New Efficient Tool for Computer-Aided Structure Elucidation (CASE). Journal of Chemical Information and Modeling, 47(3), 1053-1066. DOI.
M.E. Elyashberg, K.A. Blinov, A.J. Williams. (2009). The Application of Empirical Methods of 13C NMR Chemical Shift Prediction as a Filter for Determining Possible Relative Stereochemistry. Magnetic Resonance in Chemistry, 47(4), 333-341. DOI.
M. Elyashberg, K. Blinov, S. Molodtsov, Y. Smurnyy, A. J. Williams, T. Churanova. (2009). Computer-Assisted Methods for Molecular Structure Elucidation: Realizing a Spectroscopist's Dream. Journal of Cheminformatics, 1(3). DOI.
M. Elyashberg, K. Blinov, A. Williams. (2009). A Systematic Approach for the Generation and Verification of Structural Hypotheses. Magnetic Resonance in Chemistry, 47(5), 371-389. DOI.
2010s
M. Elyashberg, K. Blinov, Y. Smurnyy, T. Churanova, A. Williams. (2010). Empirical and DFT GIAO Quantum-Mechanical Methods of (13)C Chemical Shifts Prediction: Competitors or Collaborators?. Magnetic Resonance in Chemistry, 48(3), 219-229. DOI.
K. Ø. Hanssen, B. Schuler, A.J. Williams, T.B. Demissie, E. Hansen, J.H. Andersen, J. Svenson, K. Blinov, M. Repisky, F. Mohn, G. Meyer, J.-S. Svendsen, K. Ruud, M. Elyashberg, L. Gross, M. Jaspars, J. Isaksson. (2012). A Combined Atomic Force Microscopy and Computational Approach for the Structural Elucidation of Breitfussin A and B: Highly Modified Halogenated Dipeptides from Thuiaria breitfussi. Angewandte Chemie International Edition, 51(49), 12238-12241. DOI.
M. Elyashberg, K. Blinov, S. Molodtsov, A.J. Williams. (2013). Structure Revision of Asperjinone Using Computer-Assisted Structure Elucidation Methods. Journal of Natural Products, 76(1), 113-116. DOI.
C.B. Naman, J. Li, A. Moser, J.M. Hendrycks, P.A. Benatrehina, H. Chai, C. Yuan, W.J. Keller, A.D. Kinghorn. (2015). Computer-Assisted Structure Elucidation of Black Chokeberry (Aronia melanocarpa) Fruit Juice Isolates with a New Fused Pentacyclic Flavonoid Skeleton. Organic Letters, 17(12), 2988-2991. DOI.
S.M. Pimentel-Elardo, D. Sørensen, L. Ho, M. Ziko, S.A. Bueler, S. Lu⊥, J. Tao, A. Moser, R. Lee, D. Agard, G. Fairn⊥, J.L. Rubinstein, B.K. Shoichet, J.R. Nodwell. (2015). Activity-Independent Discovery of Secondary Metabolites Using Chemical Elicitation and Cheminformatic Inference. ACS Chemical Biology, 10(11), 2616-2623. DOI.
C. Lorenc, J. Saurí, A. Moser, A.Buevich, A.J. Williams, R.T. Williamson, G.E. Martin, M.W. Peczuh. (2015). Turning Spiroketals Inside Out: A Rearrangement Triggered by an Enol Ether Epoxidation. Chemistry Open, 4(5), 577-580. DOI.
R.B. Williams, M. O'Neil-Johnson, A.J. Williams, P. Wheeler, R. Pol, A. Moser. (2015). Dereplication of Natural Products Using Minimal NMR Data Inputs. Organic and Biomolecular Chemistry, 39, 9957-9962. DOI.
A. Moser, B.G. Pautler. (2016). The Fundamentals Behind Solving for Unknown Molecular Structures Using Computer-Assisted Structure Elucidation: a Free Software Package at the Undergraduate and Graduate Levels. Magnetic Resonance in Chemistry, 54(9), 701-704. DOI.
A.Buevich, M.E. Elyashberg. (2016). Synergistic Combination of CASE Algorithms and DFT Chemical Shift Predictions: A Powerful Approach for Structure Elucidation, Verification, and Revision. Journal of Natural Products, 79(12), 3105-3116. DOI.
J. Chervin, M. Stierhof, M.H. Tong, D. Peace, K. Østnes Hansen, D.S. Urgast, J.H. Andersen, Y. Yu, R. Ebel, K. Kyeremeh, V. Paget, G. Cimpan, A. Van Wyk, H. Deng, M. Jaspars, J.N. Tabudravu. (2017). Targeted Dereplication of Microbial Natural Products by High-Resolution MS and Predicted LC Retention Time. Journal of Natural Products, 80(5), 1370–1377. DOI.
A.Buevich, M.E. Elyashberg. (2018). Towards Unbiased and More Versatile NMR-Based Structure Elucidation: Powerful Combination of CASE Algorithms and DFT Calculations. Magnetic Resonance in Chemistry, 56(6), 493-504. DOI.
M. Elyashberg, D. Argyropoulos. (2019). NMR-Based Computer-Assisted Structure Elucidation (CASE) of Small Organic Molecules in Solution: Recent Advances. eMagRes, 8(3). DOI.
2020s
R. Soong, B.G. Pautler, A. Moser, A. Jenne, D.H. Lysak, A. Adamo, A.J. Simpson. (2020). CASE (Computer-Assisted Structure Elucidation) Study for an Undergraduate Organic Chemistry Class. Journal of Chemical Education, 97(3), 855-860. DOI.
M. Elyashberg, D. Argyropoulos. (2020). CASE: Current and Future Perspectives. Magnetic Resonance in Chemistry, 59(7), 669-690. DOI.
M. Elyashberg, I.M. Novitskiy, R.W. Bates, A.G. Kutateladze, C.M. Williams. (2022). Reassignment of Improbable Natural Products Identified through Chemical Principle Screening. European Journal of Organic Chemistry, 2022(34). DOI.
A.V. Faleva, N.V. Ul’yanovskii, D.I. Falev, A.A. Onuchina, N.A. Budaev, D.S. Kosyakov. (2022). New Oligomeric Dihydrochalcones in the Moss Polytrichum commune: Identification, Isolation, and Antioxidant Activity. Metabolites, 12(10), 974. DOI.
A.G. Kutateladze, R.W. Bates, M. Elyashberg, C.M. Williams. (2023). Structural Reassignment of Two Polyenol Natural Products. European Journal of Organic Chemistry, 26(9), e202201316. DOI.
A. Trac, C. Issaad, M.A. Beniddir, J.M. Bellanger, J.F. Gallard, A.Buevich, M.E. Elyashberg, Le Pogam. (2023). Ominoxanthone -The First Xanthone Linearly Fused to a γ-Lactone from Cortinarius ominosus Bidaud Basidiomata. CASE- and DFT-Based Structure Elucidation. Molecules, 28(4), 1557. DOI.
J. Kappen, J. Manurung, T. Fuchs, S. Phani Babu Vemulapalli, L. M. Schmitz, A. Frolov, A. Agusta, A. N. Muellner-Riehl, C. Griesinger, K. Franke, L. A. Wessjohann. (2023). Challenging Structure Elucidation of Lumnitzeralactone, an Ellagic Acid Derivative From the Mangrove Lumnitzera Racemosa. Marine Drugs, 21(4), 242. DOI.
X. Luo, D. Zhang, F. Zhang, Q. Luo, K. Huang, X. Liu, N. Yang, J. Li, W. Qiao, L. Yang. (2023). Comparative Analysis and Structure Identification of Oxidative Metabolites and Hydrogenation Metabolite Enantiomers for 2-Fluorodeschloroketamine. Journal of Analytical Toxicology, 47(5), 436-447. DOI.
M. Elyashberg, S. Tyagarajan, M. Mandal, A.Buevich. (2023). Enhancing Efficiency of Natural Product Structure Revision: Leveraging CASE and DFT over Total Synthesis. Molecules, 28(9), 3796. DOI.
R. W. Bates, M. Elyashberg, S. Pralhad Khandare, G. Appendino, A. G. Kutateladze, C. M. Williams. (2025). Myrrhain A: Structural Reassignment Highlights the Relevance of Plasticizer Contamination in Chemical and Bioactivity Studies. Organic Letters, 27(49), 13633–13636. DOI.
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