SMASH 2012 Poster Abstracts

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Craig Aurand63Robust LC/MS Application for Bioanalysis of Pain Management Drugs
Maria Baias5Crystal Structure Determination from High-Resolution Proton NMR and Crystal Structure Prediction
Rainer Bauder70Can High Peak Capacity and Universal Detection Solve the Challenges in LC Characterization of Botanicals and Natural Products?
Bridget Becker7Combined Computational and Experimental NMR: Applications in Drug Discovery
Richard Beger58Comparison of the Performance of Quantum Mechanical, Topological and SDAR Descriptor Pools for Modeling the Binding Affinity of 130 Estrogen Disruptors
Somer Bekiroglu25Conformational Properties of Poly-Alcohols Using Hydroxy Protons as Structural Probes
Mike Bernstein29qNMR for All Samples
Darcy Burns38Evaluating the Use of ASAP-HMQC and Sensitivity-Edited HSQC Spectra Acquired with Non-Uniform Sampling for Rapid Screening of Organic Samples
Cristhian Cañari44NMR Metabolic Profiling of Two Exotic Native Fruits from Peru: Vanilla Pompona ssp Grandiflora and Physalis Peruviana L
Karen Fabiane Canto Miranda42Spin-Spin Coupling Constants in 2-Fluorobenzamides and Derivatives
Kate Comstock66Simultaneous, Fast Analysis of Melamine and Analogues in Pharmaceutical Components Using Q Exactive - Benchtop Orbitrap LC-MS/MS
Kate Comstock67Metabolic Stability Screening Workflow using a Second Generation High Resolution Accurate Mass Benchtop Instrument
Christopher Connors18Structure-Based Drug Discovery for Amyloid-β Peptide: A Novel Example of Rational Screening for Interactions with Intrinsically Disordered Proteins
Christopher Crafts71Sensitive Analysis of Underivatized Amino Acids and Peptides Using UHPLC with Charged Aerosol Detection
John Edwards54Quantitative 1H qNMR Method for Complex Mixture Analysis: Determination of Acetylated Polysaccharides, Glucose, Maltodextrin, Isocitrate, Preservatives, Additives and Degradation Products in Aloe Vera Leaf Juice - Raw Material and Consumer Products
John Edwards55Practical Applications of Compact, Cryogen-Free High-Resolution 60 MHz Permanent Magnet NMR Systems for Reaction Monitoring and Online/At-Line Process Control
John Edwards56Calculation of Average Molecular Descriptions of Heavy Petroleum Hydrocarbons by Combined Analysis by Quantitative 13C and DEPT-45 NMR Experiments
Christian Feldmeier53Mechanistic Studies of Photocatalytic Reactions by NMR Spectroscopy
Daniel Finkelstein‑Shapiro51Elucidating Binding of Visible-Light Sensitizers on TiO2 Nanoparticles using Pulsed-field Gradient NMR and Relaxometry Measurements
Christian Fischer39Distingushing the Different Ontario Ginseng Landraces and Asian Ginseng Species using NMR-based Metabolomics
Kenneth W. Fishbein15Susceptibility-matched Multiwell Plates for High-throughput Screening by Magnetic Resonance Imaging and Spectroscopy
David Foley28Design, Development and Application of an Online NMR Reaction Monitoring Platform
Ion Ghiviriga33Selective Excitation 1D-NMR Experiments for the Assignment of the Absolute Configuration of Secondary Alcohols
Patrick Giraudeau2Fast access to Residual Dipolar Couplings by Single-Scan 2D NMR in Oriented Media
Sergey Golotvin30Automated Structure Verification and Assignment- From 1H and HSQC to Global Multi-Spectral Auto-Assignment
Elizabeth Hamelin59Comparison of Tandem and High-Resolution Mass Spectrometry for the Analysis of Nerve Agent Metabolites in Urine
Michael Hammer3Structural Diversity in Enamines and Iminium Ions Revealed by NMR
Yande Huang61Identification of Two Photodegradants of an 11-Beta-Hydroxysteroid Dehydrogenase Inhibitor
Jochen Junker13With NMR Towards New Diagnostic Methods for Dengue Fever
Jochen Junker14Statistical Filtering for NMR Based Structure Generation
Evgeny Katz62Bioelectronics: From Novel Concepts to Practical Applications
Roger Kautz21Segmented Flow Into LC Probes Doubles Flow-NMR Sensitivity and Throughput
Smriti Khera40Applications of NMR Spectroscopy in the Detection, Characterization, and Quantitation of Drug Metabolites
Matthias Köck23ADEQUATE – the B Sides
Matthias Köck24Configuration and Conformation from fc-rDG/DDD: All in One Shot
Paul Krolikowski49Improvements in Flow-Injection NMR as a Tool for High-Throughput Sample Analysis
Alexis Krupp6Poly(phenylacetylenes) as Chiral Alignment-Media
Till Kühn37Automatic Spectra Assignment Using Human Logic Emulation
Josh W Kurutz50NMR of Novel Inorganic Anticancer Agents
Joseph LaPointe65Real-Time Assessment using DART (Direct Analysis in Real Time)-Enabled Derivitization and Chemical Analysis
Paul Lefebvre68Isolation of Pharmaceutical Degradents Using SFC
Vanessa Leyva46NMR Characterization of Specialty Coffee, Key Agricultural Product in the Peruvian Export Food Industry
Damjan Makuc17NMR Studies of Indole-based Anion Receptors and Anion Thioureas as Transmembrane Transporters
Silvia Mari52The Role of the Receptor in Rational Drug Design
Michelle Markus10Challenges in the Automation of NMR Methods for Raw Material Screening: Heparin and Aloe vera
Gary Martin35Inverted 1JCC 1,n-ADEQUATE: Spectral Editing of a Long-Range Carbon-Carbon Correlation Experiment for Structure Elucidation
Gary Martin361JCC-Edited HSQC-1,n-ADEQUATE: A New Paradigm for Establishing Molecular Structure
Beau Martini9Filter Diagonalization Method for Processing PFG NMR Data
Ales Medek41Length Scale of Disorder: One State vs. Two States Models and Implications for Solid State Method Development
Nils‑Christopher Meyer22Searching for the Source of Enantiodifferenting Alignment in Lytropic Liquid Cristalline Phase of Helically Chiral Polyacetylenes
Arvin Moser31Structure Revision of Asperjinone using Computer-Assisted Structure Elucidation (CASE) Applications
Eric Munson19Understanding Relaxation in Solid Pharmaceutical Formulations: Causes, Uses, and Ways to Overcome Long Relaxation Times
Jose G. Napolitano26Towards a Better Understanding of 1D 1H NMR Spectra: Application of 1H iterative Full Spin Analysis
Armando Navarro‑Vázquez43RI-DFT Fast Calculation of Chemical Shifts
Meerakhan Pathan4Ultrafast NMR for Dummies
Manuel Pérez Pacheco48NMR Spectral Alignment Approaches
Ignacio Pérez‑Victoria34Determination of Amino Acid Chirality in Natural Peptides using Marfey’s Method: Solving the Second Chiral Center by HPLC-SPE-NMR
Pothula Purushotham Reddy16Search for New Helical Folds in Peptides from α-Amino Acids with Alternating Chirality
Ryan Sasaki8A Novel Approach Towards False Positive Reduction in Automated Structure Verification
Robert Schurko5735Cl Solid-State NMR of Active Pharmaceutical Ingredients: Pure Samples, Polymorphs and Pills
Syed Shahzad‑ul‑Hussan1Role of Viral-envelope Glycans in Immune Response against HIV
Rebecca Shaner60Detection of Fentanyl Analogs and Metabolites in Human Urine Utilizing Online-SPE Liquid Chromatography Tandem Mass Spectrometry
Maria Victoria Silva Elipe12Monitoring Chemical Reactions by Low Res Benchtop NMR
Stefanie Sippl20Conformational Analysis of A Secondary Hydroxamic Acid by NOE Spectroscopy
Sibelle Soares27Study of Alignment Media Based of Polyacrylamide Gels and Applications
Frank Steiner69Towards the Optimum Technique for Maximizing the Ratio of Peak Capacity to Analysis Time in One-dimensional Liquid Chromatography
Nicole M. Trease47Correlating the 7Li NMR Shift to Microstructure Growth in Li Metal Batteries
Wendy Wang64Developing a Suitable Analytical method for Detecting Trace Amount of Formic Acid in Pharmaceutical Excipients
Patrick Wheeler45Estimating Metabolite Concentrations Using a New Deconvolution Routine
Thomas Williamson32Experimental and Theoretical Investigation of 1JCC and nJCC Coupling Constants in Strychnine
Vadim Zorin11Mixtures of Pharmaceutical Polymorphs: Quantitative Solid-State NMR Analysis