SMASH

September 11-14, 2016

Hilton Torrey Pines, La Jolla, CA, USA

Related Materials

Related presentations, posters, and scientific talks from this event have been posted here for your reference. Please click the associated link to download.

Title Author Link
Advantages of Live Data for the Analytical LaboratoryS. BhalView Presentation
Computer Assisted Structural Elucidation: a Look at a Small Natural ProductG. Mazzola (Univ. of Maryland), C. Ridge (USFDA)View Presentation
New and Coming Soon for NMR in the ACD/Spectrus PlatformP. WheelerView Presentation
Seven Novel Structures Solved with Computer-Assisted Structure Elucidation Enhanced with Modern NMR ExperimentsA. MoserView Presentation

Join us for the 2016 SMASH meeting where we will host our NMR Software Symposium on Sunday September 11th.

Our Symposium includes great guest speakers such as Janet Caceres-Cortes of Bristol-Myers Squibb, Andrea Sefler of OpAns, LLC, Ben Naman from the Scripps Institute of Oceanography, and Clark Ridge from the FDA/University of Maryland. We invite you to join us for this great session as we kick off the SMASH meeting in style.

ACD/Labs NMR Software Symposium

Date: Sunday, Sept. 11, 2016
Time: 2:00–4:30 PM
Location: Hilton Torrey Pines (Room: Fairway 2)

Agenda

Time Topic
2:00–2:15 PM New and Coming Soon for NMR in the ACD/Spectrus Platform New and Coming Soon for NMR in the ACD/Spectrus Platform
A quick introduction to the diverse improvements introduced in the latest version of ground breaking NMR software
Patrick Wheeler, ACD/Labs
2:15–2:30 PM Advantages of Live Data for the Analytical Laboratory Advantages of Live Data for the Analytical Laboratory
Sanji Bhal, ACD/Labs
2:30–2:50 PM Tools for Productivity with Complex Spectra and Molecules
Janet Caceres-Cortes, Bristol-Myers Squibb
2:50–3:10 PM Tools to work with painfully large amounts of sub-optimal NMR data for compound identity and quantity
Andrea Sefler, OpAns, LLC
3:10–3:30 PM Break
3:30–3:50 PM Better Solutions for Unknown Structures
Ben Naman, Scripps Institute of Oceanography
3:50–4:10 PM Computer Assisted Structural Elucidation: a Look at a Small Natural Product Computer Assisted Structural Elucidation: a Look at a Small Natural Product
The structure of a novel compound from Adansonia digitata has been elucidated and its 1H and 13C NMR spectra assigned employing a variety of 1- and 2-dimensional NMR techniques. The ACD/Structure Elucidator program was important for determining part of this structure that contained a fused bicyclic system with very few hydrogen atoms, which, in turn, exhibited essentially no discriminating HMBC connectivities throughout that portion of the molecule.
Clark Ridge, FDA/University of Maryland
4:10–4:25 PM Seven Novel Structures Solved with Computer-Assisted Structure Elucidation Enhanced with Modern NMR Experiments Seven Novel Structures Solved with Computer-Assisted Structure Elucidation Enhanced with Modern NMR Experiments
Arvin Moser, ACD/Labs
4:25–4:40 PM Small Molecule Accurate Recognition Technology (SMART): A Digital Frontier to Reshape Natural Products Research
As exciting advancements in rapid geneticand proteomic approacheshave made their way into Natural Products Research, conventional NMR practices have become one of several bottlenecks in the characterization and dereplication of new compounds. In regard to this challenge, we leveraged the advantages of Non Uniform Sampling Nuclear Magnetic Resonance (NUS NMR) and Artificial Intelligence (AI) to create the Small Molecule Accurate Recognition Technology (SMART) as a tool to speed up marine natural products discovery. Next, we have applied over 4100 experimental Heteronuclear Single Quantum Correlation (HSQC) spectra for AI training. The outcome is an AI algorithm that has provided structurally insightful embedding maps with nodes and clusters representing correlations of related families of natural products. By testing different HSQC spectra using this algorithm, we can greatly accelerate the rate of known compound identification as well as rapidly generating hypotheses about the relationship of new molecules to those used for the training - based entirely on their NMR properties.
Chen Zhang, Scripps Institution of Oceanography

Poster Schedule

Advances in NMR Software and NMR Experiments: Three Novel Structures Solved with Computer-Assisted Structure Elucidation Enhanced with Modern NMR Experiments
Arvin Moser, Patrick D. Wheeler, Chris Lorenc, Josep Sauri, Alexei V. Buevich, Antony J. Williams, R. Thomas Williamson, Gary E. Martin, Mark W. Peczuh, Kirill A. Blinov, Kirk Gustafson, Susanna Chan,

Abstract: Identifying and characterizing unknown compounds can be complex and time-consuming. To facilitate this process we examine three examples where the practice of Computer-Assisted Structure Elucidation (CASE) was employed and we discuss how advanced NMR techniques improved the structure elucidation process. We compare the characterization times between 1H-13C HMBC and 1,1- and 1,n-HD-ADEQUATE and 1H-13C LR-HSQMBC data.

The first example covers the elucidation of an unexpected synthetic product, the rearrangement product that arose from the epoxidation of a polycyclic spiroketal. The molecular structure of the unknown was correctly proposed with CASE and standard NMR experiments, but unequivocally confirmed with a novel version of the 1,1-ADEQUATE NMR experiment.[1]

The next two examples are the elucidation of two novel natural products. The second is the example of cryptospirolepine, where the structure is of a particularly proton-deficient natural product. CASE produced millions of isomers after 420 hours of structure generation, however, the use of a 1,1-ADEQUATE experiment rendered the structure elucidation straightforward and reduced computational efforts to seconds.[2] The third is the example of a eudistidine alkaloid, in which CASE efforts were time-consuming; the application of LR-HSQMBC data was able to simplify the process and add assurance to the rectitude of the result.[3]

Computer-assisted structure elucidation can provide invaluable insight into a complex unknown. In addition modern NMR experiments are vastly simplifying the process of structure elucidation.