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CASE: Current and Future Perspectives

Published online at Magnetic Resonance Chemistry.

by Mikhail Elyashberg and Dimitris Argyropoulos

Computer-Assisted Structure Elucidation (CASE) is a powerful approach for elucidating complex chemical structures. In a new featured article in Magnetic Resonance Chemistry, ACD/Labs' Mikhail Alyashberg and Dimitris Argyropoulos discuss the most likely directions in which CASE will evolve based on its synergistic relationship with advances NMR experiments and computational chemistry.

Modern CASE programs are capable of elucidating complex structures of natural products or other compounds. The Molecular Formula along with 1D and 2D NMR spectra are used as initial input. There is a synergistic interaction between the development of CASE, 2D NMR experiments and methods of computational chemistry, especially DFT. As more advanced experimental and computational techniques become available, they will be incorporated into CASE Expert Systems. In return, CASE systems will be used to determine the informing capability of new 2D NMR experiments and establishing the most useful combinations of 2D NMR techniques.

DFT prediction of chemical shifts (CS) will be applied for verifying only small sets of candidate structures that were suggested by a CASE program and selected using empirical methods of CS calculation. The comparison of experimental CS and nJHH, nJCH, and nJCC values with DFT-based calculated ones will allow one to identify the correct structure with higher reliability and determine its configuration.

CASE systems are open to accepting additional information from other areas of chemistry and spectroscopy. AFM, cryoEM, and sponge X-ray results could be routinely used within the context of CASE. A gradual merging of the three procedures of structure verification, dereplication, and elucidation is expected. Deep learning, a new powerful approach of AI, will be used to enhance CASE systems and potentially introduce a new paradigm in CASE strategy. CASE systems will be utilized widely in academic and industrial laboratories and will be included in university curricula. The "golden age" of CASE is yet to come.