SMASH 2012 Talks - SMASH - Small Molecule NMR Conference

SMASH 2012 Talks

Monday, September 10^th

Calculations of NMR Parameters. Applications to Constitutional, Configurational and Conformational Analysis - Armando Navarro-Vazquez
Small Molecule Structures: How Can Calculations Help Experiments?	Jonathan Goodman	Abstract
Quantum Mechanical Approaches to Chemical Shift Prediction	Michael Lodewyk	Abstract
Ab initio Chemical Shift Calculations as a Tool within Pharmaceutical Research	Gary Sharman	Abstract
Statistical Filtering for NMR Based Structure Generation	Jochen Junker	Abstract

Students and Postdocs - Nicole Trease
¹H NMR Based Metabolomics and Assessment of Antiproliferative Constituents of Black Raspberry	Liladhar Paudel	Abstract
NMR Pattern Recognition Enables Dereplication of Natural Products	Feng Qiu	Abstract
The Through Space Transmission of the ¹⁹F-¹⁵N Coupling Constant	Denize Favaro	Abstract
Structural Diversity in Enamines and Iminium Ions Revealed by NMR	Michael Hammer	Abstract

Beyond Conventional NMR Experiments for Determination of Configuration - Roberto R. Gil
NMR, Chiroptics, X-ray and Synthesis for Small Molecule Relative and Absolute Configuration	Christian Griesinger	Abstract
Helically Chiral Polyacetylenes as Enantiodifferentiating Alignment Media	Michael Reggelin	Abstract
Accurate NOE-Derived Interproton Distances - Fact or Fiction?	Catharine Jones	Abstract
Fast Access to Residual Dipolar Couplings by Single-Scan 2D NMR in Oriented Media	Patrick Giraudeau	Abstract

Workshop/Tutorial (concurrent)
Automatic Structural Verification	Co-chairs: John Hollerton & Gary Sharman	Abstract
Pulse Programming Tutorial	Co-chairs: Krish Krishnamurthy & Clemens Anklin	Abstract

Tuesday, September 11^th

Solid-State NMR & Pharmaceuticals, It's just what the Doctor Ordered - Jochem Struppe
⁵¹V Solid-State NMR and Density Functional Theory: A Powerful Approach to Probe Geometry and Electronic Structure in Bioinorganic Molecules	Tatyana Polenova	Abstract
Amorphous Quantitation of Active Pharmaceutical Ingredients in Drug Products	Heather Frericks-Schmidt	Abstract
Solid State NMR: an Essential Tool for Pharmaceutical Development	George Crull	Abstract
Crystal Structure Determination from High-Resolution Proton NMR and Crystal Structure Prediction	Maria Baias	Abstract

J-Based Analysis and Measurement of Heteronuclear Couplings - Thomas Williamson
J-Based Configuration Analysis: Basic Concepts and Applications	Nobuaki Matsumori	Abstract
Quantum Chemical Calculation of J Coupling Constant in the Stereochemical Determination of Organic Compounds	Giuseppe Bifulco	Abstract
Combining J-Based Configuration Analysis, Chemical Derivatization Studies and Organic Synthesis to Determine the Relative and Absolute Configurations of Complex Natural Products from Marine and Freshwater Algae	Alban R. Pereira	Abstract
Configuration and Conformation from fc-rDG/DDD: all in one shot	Matthias Köck	Abstract

New Developments in Ultrawideband Pulses - Steve F. Cheatham
Limits of Universal Rotation Pulses and Ultrabroadband NMR Spectroscopy	Burkhard Luy	Abstract
Constant Amplitude Broadband Refocusing Pulses from Numerical Optimization	Douglas Brown	Abstract
Composite Pulses and Spin Echoes: The Effect of Symmetry	Stephen Wimperis	Abstract
Ultrafast NMR for dummies	Meerakhan Pathan	Abstract

Workshop/Tutorial (concurrent)
Teaching Mass Spectrometry to NMR Spectroscopists	Chair: Charles Ross
NMR of Other Nuclei	Co-chairs: Steve Cheatham & Gary Martin

Wednesday, September 12^th

Potential Genotoxic Impurities - Karen Alsante
The Use of NMR as an Efficient Tool for the Analysis of Potential Genotoxic Impurities	Andrew Phillips	Abstract
Evaluation of Residual 2-Vinylpyridine Levels in Axitinib	Greg Sluggett	Abstract

Predictive Quantitation - Karen Alsante
Quantitative Structure Retention Relationship Modeling (QSRR): Comparative Investigation of the Predictive Capability of an L-PLS Model versus ACD Labs™ Commercial Software using a Typical Pharmaceutical Compound	Jim Morgado	Abstract
From Understanding Organic Reactions to Speeding Up High Resolution MS Interpretation: A Multinuclear ³¹P¹HU- and ¹⁹F¹HU-qNMR Approach	Jonas Buser	Abstract
Integrated Spectrometric Analysis for the Quantitation of Complex Mixtures Exemplified with Natural Products	Jose G. Napolitano	Abstract

Career Development Workshop (Mixer) - Jeffrey Standish