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SMASH 2016 Conference Program

Sunday, September 11th

Pre-SMASH User Meetings at Hilton Torrey Pines

9:00 AM - 3:00 PM Bruker Symposium and Workshops Register now

12:30 PM - 4:00 PM Mestrelab Research Symposium Register now

2:00 PM - 4:30 PM ACD/Labs NMR Software Symposium Register now


4:00 PM - 6:00 PM Registration - Hilton Torrey Pines

6:00 PM - 7:00 PM Mixer - Hilton Torrey Pines

7:00 PM - 10:00 PM Dinner - Hilton Torrey Pines

Monday, September 12th

8:45 AM - 9:00 AM Opening Remarks

9:00 AM - 10:35 AM How low can you go - Pushing the boundaries of Sensitivity and Low-Gamma

Chair: Gary Martin, Merck & Co.

"Detection levels are being continually pushed lower for low sensitivity nuclei. Improvements in pulse sequence designs and probe capabilities are facilitating access to very long-range correlation data and to intrinsically insensitive experiments involving natural abundance 13C-13C or even 13C-15N transfer. Historical sensitivity barriers to the utilization of techniques are falling. Experiments that once took samples of >10 mg can now be performed on 1 mg or less. For more conventional heteronuclear 2D experiments, sample requirements have fallen to a few micrograms. This session will highlight techniques incorporating advances in pulse sequence design and probe technology to solve “real world” problems."

Steve Cheatham, DuPont, "Unambiguous Assignment of the Configuration of Oximes and Related Compounds using 1H-15N and 13C-15N Coupling Measurements at Natural Abundance."
Tadeusz (Ted) Molinski, UCSD, "Chasing Halogens and Embracing the 'Halogen Dance'. Band-Selective 2D NMR for Detecting Cl-13C in Natural Products."
Josep Saurí, Merck & Co., "Band-Selective 2d HSQMBC: A Universal Technique for Detection and MEasurement of 35,37Cl Isotope Effects for 13C Nuclei."
Tsang-Lin Hwang, Amgen, "1,1-Adequate."

10:35 AM - 11:00 AM Break

11:00 AM - 12:30 PM Workshop 1 (concurrent)

How to Validate an NMR in a Regulatory World, Co-Chairs: Dave Detlefsen Novatia, Darryl Leblanc Avista Pharma Solutions, and Kim Colson Bruker BioSpin
Chiral Methods and Applications, Chair: Tom Wenzel Bates College

12:30 PM - 2:00 PM Lunch

2:00 PM - 3:35 PM Work smarter not harder - NMR Structure Elucidation and Emerging Methods

Chair: Gary Sharman, Eli Lilly

"One might say that structure elucidation is the ‘bread and butter’ of NMR spectroscopists. Most of us have probably done it at some point, but sometimes it seems like not much has changed in recent years. So what is new? What new ways are there to approach structural problems, what are the killer new experiments, or what new methods of analysis are there? In this session we aim to find out."

Mikhail Reibarkh, Merck & Co., "Structure elucidation of 13C labeled small molecules: advantages and challenges."
Andrei Kutateladze, University of Denver, "Relativistic force field: structure elucidation made easy with fast and accurate computations of nuclear spin-spin coupling constants."
Laura Castañar, University of Manchester, "PSYCHE pure shift NMR: spectral simplification and its applications."
Nilamoni Nath, Max Planck Institute for Biophysical Chemistry, "Determination of configuration of small molecules from residual chemical shift anisotropy (RCSAs) at microgram levels."

3:35 PM - 4:00 PM Break

4:00 PM - 6:00 PM Poster Session 1

6:00 PM - 7:00 PM Shoolery Award - Prize ceremony and Lecture

7:00 PM - 10:00 PM Dinner - Hilton Torrey Pines


Tuesday, September 13th

9:00 AM - 10:35 AM Making it crystal clear - Solid-State NMR

Chair: Joe Lubach, Genentech

"Find out why solid-state NMR is such an endearing technique in the pharmaceutical sciences. With unique and ever-expanding capabilities, from probing local structure, efficiently quantitating solid form mixtures, to analyzing crystal forms in a formulation, this highly valued tool is also currently being transformed by emerging technologies."

Aaron Rossini, Iowa State University, "Sensitizing Solid State NMR for Characterization of Pure and Formulated Pharmaceuticals."
Yongchao Su, Merck & Co., "Dynamic Nuclear Polymerization Enhanced Solid-State NMR Characterizations of Pharmaceutical Dispersions."
Eric Munson, University of Kentucky, "Using 1H T1 Relaxation Times for Measuring Particle Size, Purity, and Stability of Crystalline Organic Compounds."
Robert Schurko, University of Windsor, "35Cl Solid-State DNP NMR of Dosage Forms of Active Pharmaceutical Ingredients."

10:35 AM - 11:00 AM Break

11:00 AM - 12:35 PM Carrying the load - small molecule NMR of Antibody-Drug Conjugates

Chair: Janet Caceres-Cortes, Bristol-Myers Squibb

"The promise of Antibody-Drug Conjugates (ADCs) rests on the ability to selectively deliver drugs to their intended sites of action. Accomplishing this relies heavily on analytical techniques which are key to understanding the different constituents of these biopharmaceuticals (antibody, drug payload, linker), how those components come together to form a therapeutically active agent, how they are formulated and delivered, and how they selectively carry the drug payloads to their cellular targets. NMR can offer key insights to many of these questions and help broaden our understanding of these complex drugs."

Leszek Poppe, Amgen, "Profiling monoclonal antibodies by 1H NMR spectroscopy."
Kelly Sackett, Pfizer, "Straightforward NMR approach toward quantifying ADC drug-antibody ratio.""

12:35 PM - 2:00 PM Boxed Lunch Available at 12:35 PM

2:00 PM - 7:30 PM Free time & Vendor Discussions

7:30 PM - 9:30 PM Poster Session 2 with Desserts and Drinks


Wednesday, September 14th

9:00 AM - 10:35 AM Putting NMR on the table - Low fields and Benchtop NMR

Chair: Mark Dixon, Thermo Scientific

"Low-field and bench-top instrumentation pair the power of pulsed FT-NMR with the need for portable, low-cost, and on-line analysis on a wide variety of samples. From pharmaceuticals to food science to petroleum research and bulk chemicals, this is a vibrant and growing area of NMR application."

Paul Bowyer, Magritek Inc., "Thinking Outside the (Benchtop) Box: Pushing the Envelope in Low-Field NMR."
Susanne Riegel, Nanalysis Corp., "Widening the Scope: Heteronuclei for Simplification and Quantitation of Reaction Mixtures."
Gary Sharman, Eli Lilly, "Reaction monitoring at low field."
Boris Gouilleux, University of Nantes, "Ultrafast NMR on a benchtop spectrometer: reaction monitoring and rapid screening."

10:35 AM - 11:00 AM Break

11:00 AM - 12:30 PM Workshop/Tutorial 2 (concurrent)

Non-uniform Sampling and Why You Should Already Be Doing It., Co-Chairs: Dave Rovnyak Bucknell University and Frank Delaglio NIST
Solvent Suppression, and All the Various Ways to Do It, Co-Chairs: Ron Crouch JEOL and Eric Johnson Bruker BioSpin

12:30 PM - 2:00 PM Lunch, Free Time & Vendor Discussions

2:00 PM - 3:35 PM Simple Molecules, Mixtures and Complex Data

Chair: Robert Powers, University of Nebraska at Lincoln

"The rapid deployment of NMR spectroscopy to help address important problems spanning food safety to metabolomics has led to a resurgence of interest in the foundations of NMR measurements on complex mixtures. This session highlights emerging work to delineate the limits of quantitative measurements and develop new methods to improving the robustness and fidelity of one of the most high-profile applications of NMR of the last few years."

Rafael Brüschweiler, Ohio State University, "Recent progress in NMR-based and nanoparticle-assisted metabolomics."
Daniel Raftery, University of Washington, "New methods in metabolomics and applications to colon cancer."
Dirk Stueber, Merck & Co., "Quantitative Component Analysis of Solid Mixtures by Analyzing Time-Domain 1H and 19F T1 Saturation Recovery Curves."
Parvaneh Ebrahimi, University of Copenhagen, "Kinetic Analysis of the Metabolism of Food Protective Cultures by in vitro NMR and Chemometrics."

3:35 PM - 4:00 PM Break

4:00 PM - 5:35 PM Getting More out of Less - Data Processing and Software

Chair: Frank Delaglio, NIST

"Increasing adoption of alternative sampling strategies is driving one of the largest paradigm shifts in NMR principles and practice. New and robust methods are available to more efficiently sample signals and to extract the maximum information from them. This session features the latest methods and applications that are enabling new science in small molecule and natural products NMR."

Krish Krishnamurthy, Chempacker LLC, "Application of CRAFT (Complete Reduction to Amplitude Frequency Table) in Two-Dimensional NMR Data Processing."
Dennis P. Anderson, Pfizer Inc., "Practical applications of non-uniform sampling for 2D-NMR in the pharmaceutical industry."
Craig Butts, Univeristy of Bristol, "Burst non-uniform sampling in NMR experiments - EXACTly why would you leave holes in your FID?"
Rupashree Dass, Univeristy of Warsaw, "Application of NUS to monitor in-vivo processes."

5:35 PM - 5:40 PM Closing Remarks