Search Results - "Elyashberg, Mikhail E"

Synergistic Combination of CASE Algorithms and DFT Chemical Shift Predictions: A Powerful Approach for Structure Elucidation, Verification, and Revision by Buevich, Alexei V, Elyashberg, Mikhail E

“…Structure elucidation of complex natural products and new organic compounds remains a challenging problem. To support this endeavor, CASE (computer-assisted…”
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CASE-DFT Structure Elucidation of Proton-Deficient Chlorodepsidones from the Indonesian Lichen Teloschistes flavicans and Structure Revision of Flavicansone by Ferron, Solenn, Ismed, Friardi, Elyashberg, Mikhail E., Buevich, Alexei V., Arifa, Nurwahidatul, Boustie, Joël, Uriac, Philippe, Le Pogam, Pierre, Le Dévéhat, Françoise

“…Biodiscovery efforts in Indonesia have aimed to explore the understudied chemical diversity of its rich lichen flora, seeking to find new products endowed with…”
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Ominoxanthone-The First Xanthone Linearly Fused to a γ-Lactone from Cortinarius ominosus Bidaud Basidiomata. CASE- and DFT-Based Structure Elucidation by Trac, Alice, Issaad, Célia, Beniddir, Mehdi A, Bellanger, Jean-Michel, Gallard, Jean-François, Buevich, Alexei V, Elyashberg, Mikhail E, Le Pogam, Pierre

“…The UHPLC-HRMS analysis of basidiomata extract revealed that this mushroom accumulated elevated yields of an unreported specialized metabolite. The molecular…”
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Blind trials of computer-assisted structure elucidation software by Moser, Arvin, Elyashberg, Mikhail E, Williams, Antony J, Blinov, Kirill A, DiMartino, Joseph C

“…Background One of the largest challenges in chemistry today remains that of efficiently mining through vast amounts of data in order to elucidate the chemical…”
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Enhancing computer‐assisted structure elucidation with DFT analysis of J‐couplings by Buevich, Alexei V., Elyashberg, Mikhail E.

“…Computer‐assisted structure elucidation (CASE) is the class of expert systems that derives molecular structures primarily from one‐dimensional and…”
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Towards unbiased and more versatile NMR‐based structure elucidation: A powerful combination of CASE algorithms and DFT calculations by Buevich, Alexei V., Elyashberg, Mikhail E.

“…Computer‐assisted structure elucidation (CASE) is composed of two steps: (a) generation of all possible structural isomers for a given molecular formula and 2D…”
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Toward More Reliable 13C and 1H Chemical Shift Prediction:  A Systematic Comparison of Neural-Network and Least-Squares Regression Based Approaches by Smurnyy, Yegor D, Blinov, Kirill A, Churanova, Tatiana S, Elyashberg, Mikhail E, Williams, Antony J

“…The efficacy of neural network (NN) and partial least-squares (PLS) methods is compared for the prediction of NMR chemical shifts for both 1H and 13C nuclei…”
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Structure Elucidator:  A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments by Elyashberg, Mikhail E, Blinov, Kirill A, Williams, Antony J, Molodtsov, Sergey G, Martin, Gary E, Martirosian, Eduard R

“…StrucEluc is an expert system that allows the computer-assisted elucidation of chemical structures based on the inputs of a series of spectral data including…”
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Enhanced automated structure elucidation by inclusion of two-bond specific data by Cheatham, Steve F., Kline, Mike, Sasaki, Ryan R., Blinov, Kirill A., Elyashberg, Mikhail E., Molodtsov, Sergey G.

“…The availability of cryogenically cooled probes permits routine acquisition of data from low sensitivity pulse sequences such as inadequate and 1,1‐adequate…”
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Heterocyclization of electrophilic alkenes with tetranitromethane revisited: regiochemistry and the mechanism of nitroisoxazole formation by Averina, Elena B., Samoilichenko, Yuri V., Volkova, Yulia A., Grishin, Yuri K., Rybakov, Victor B., Kutateladze, Andrei G., Elyashberg, Mikhail E., Kuznetsova, Tamara S., Zefirov, Nikolai S.

“…Revised regiochemistry for the heterocyclization of electrophilic alkenes with tetranitromethane (TNM) in the presence of triethylamine, providing rapid access…”
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Fuzzy Structure Generation:  A New Efficient Tool for Computer-Aided Structure Elucidation (CASE) by Elyashberg, Mikhail E, Blinov, Kirill A, Molodtsov, Sergey G, Williams, Antony J, Martin, Gary E

“…Contemporary Computer-Aided Structure Elucidation (CASE) systems are heavily based on the utilization of 2D NMR spectra. The utilization of HMBC/GHMBC and…”
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Are Deterministic Expert Systems for Computer-Assisted Structure Elucidation Obsolete? by Elyashberg, Mikhail E, Blinov, Kirill A, Williams, Antony J, Molodtsov, Sergey G, Martin, Gary E

“…Expert systems for spectroscopic molecular structure elucidation have been developed since the mid-1960s. Algorithms associated with the structure generation…”
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Structure Elucidation from 2D NMR Spectra Using the StrucEluc Expert System:  Detection and Removal of Contradictions in the Data by Molodtsov, Sergey G, Elyashberg, Mikhail E, Blinov, Kirill A, Williams, Antony J, Martirosian, Eduard E, Martin, Gary E, Lefebvre, Brent

“…The elucidation of chemical structures from 2D NMR data commonly utilizes a combination of COSY, HMQC/HSQC, and HMBC data. Generally COSY connectivities are…”
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The application of empirical methods of 13C NMR chemical shift prediction as a filter for determining possible relative stereochemistry by Elyashberg, Mikhail E., Blinov, Kirill A., Williams, Antony J.

“…The reliable determination of stereocenters contained within chemical structures usually requires utilization of NMR data, chemical derivatization, molecular…”
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Application of a New Expert System for the Structure Elucidation of Natural Products from Their 1D and 2D NMR Data by Elyashberg, Mikhail E, Blinov, Kirill A, Williams, Antony J, Martirosian, Eduard R, Molodtsov, Sergey G

“…Described herein are applications of the latest version of the StrucEluc expert software system, enhanced to use 2D NMR data, to the structure elucidation of…”
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Development of a fast and accurate method of 13C NMR chemical shift prediction by Blinov, Kirill A., Smurnyy, Yegor D., Churanova, Tatiana S., Elyashberg, Mikhail E., Williams, Antony J.

“…In this article we describe a fast and accurate method of 13C NMR chemical shift prediction. The high speed of chemical shift calculation described is achieved…”
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Ominoxanthone—The First Xanthone Linearly Fused to a γ-Lactone from ICortinarius ominosus/I Bidaud Basidiomata. CASE- and DFT-Based Structure Elucidation by Trac, Alice, Issaad, Célia, Beniddir, Mehdi A, Bellanger, Jean-Michel, Gallard, Jean-François, Buevich, Alexei V, Elyashberg, Mikhail E, Le Pogam, Pierre

“…The UHPLC-HRMS analysis of Cortinarius ominosus basidiomata extract revealed that this mushroom accumulated elevated yields of an unreported specialized…”
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The application of empirical methods of 13 C NMR chemical shift prediction as a filter for determining possible relative stereochemistry by Elyashberg, Mikhail E., Blinov, Kirill A., Williams, Antony J.

“…Abstract The reliable determination of stereocenters contained within chemical structures usually requires utilization of NMR data, chemical derivatization,…”
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Toward More Reliable 13 C and 1 H Chemical Shift Prediction:  A Systematic Comparison of Neural-Network and Least-Squares Regression Based Approaches by Smurnyy, Yegor D., Blinov, Kirill A., Churanova, Tatiana S., Elyashberg, Mikhail E., Williams, Antony J.

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Toward More Reliable ^sup 13^C and ^sup 1^H Chemical Shift Prediction: A Systematic Comparison of Neural-Network and Least-Squares Regression Based Approaches by Smurnyy, Yegor D, Blinov, Kirill A, Churanova, Tatiana S, Elyashberg, Mikhail E, Williams, Antony J

“…The efficacy of neural network (NN) and partial least-squares (PLS) methods is compared for the prediction of NMR chemical shifts for both ... and ... nuclei…”
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