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April 10-15, 2016
Wyndham Grand Hotel, Pittsburgh, PA, 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.

A Journey with the ACD/Labs Spectrus System, J. Beery (BASF)
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Advantages of Live Data for the Analytical Laboratory, P. Wheeler (ACD/Labs)
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Application of a Computer-Assisted Structure Elucidation Program for the Structural Determination of a Difficult Natural Product, C.D. Ridge, X.-N. Li, E.P. Mazzola, J. Sun, P. Chen, A. Moser, J.C. DiMartino, and S.A. MacDonald

Application of Computer-Assisted Structure Elucidation (CASE) to an unusually difficult natural product, E. Mazzola (U. Maryland), C. Ridge (FDA/U. Maryland)
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Integrating Automation and Data Management in Open-Access NMR, S. Hollis (Amgen), D. Strand (Protasis)
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Measuring Hydrolytically Unstable Silanols for Toxicokinetic Studies: Overcoming Inherent Instabilities with New Methodology, D. Eldred (Dow Corning)
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Novel Analysis for Unexpected Reactions: Understanding the Enol Ether Epoxidation in Spiroketals, C. Lorenc, J. Saurí, A. Moser, A.V. Buevich, A.J. Williams, R.T. Williamson, G.E. Martin, M.W. Peczuh, P.D. Wheeler, S.J. Hayward

Structure Elucidation of a Total Unknown with High Impurities (>30%) Assisted with ACD/Structure Elucidator, S. Yang (Novartis)
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ACD/Labs at ENC 2016

Hospitality Suite

7:00–11:00 PM

Suite: Smithfield
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Visit our hospitality suite for great games, contests, and refreshments. Plus of course we'll have a new limited edition t-shirt to give away.

What will our t-shirt be this year?

Join us for the 2016 ENC meeting where we will host our NMR Software Symposium on Sunday, April 10th, and our nightly Hospitality Suite.

Our Symposium is packed with guest speakers, including Shengtian Yang (Novartis), Don Eldred (Dow Corning), Andre Simpson (University of Toronto), Eugene Mazzola (University of Maryland) and Clark Ridge (FDA/University of Maryland), Jim Beery (BASF), Steve Hollis (Amgen), and David Strand (Protasis).

ACD/Labs NMR Software Symposium

Date: Sunday, April 10, 2016
Time: 2:00–4:50 PM
Location: Wyndham Grand Hotel (Sterling Room)

Symposium Agenda

Time Topic Speaker
2:00 Welcome Arvin Moser
2:05-2:20 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.
Brent Pautler,
2:20–2:40 Structure Elucidation of a Total Unknown with High Impurities (>30%) Assisted with ACD/Structure Elucidator
Structure identification of a molecular structure of an unknown is always a challenge, especially when the sample contains a high amount of impurities. We have developed a stratagem to first identify the relevant signals the NMR spectra, then to quickly identify the simple fragments of the analyte molecule. ACD/Structure Elucidator is then employed to elucidate proposed structures for only those relevant signals that are related to the unknown of interest and the specific fragment information is imported into software. This approach allows us to ignore the impurities in the sample and increase the speed and efficiency of the entire structure elucidation process.
Shengtian Yang
2:40–3:00 Application of Computer-Assisted Structure Elucidation (CASE) to an unusually difficult 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.
Eugene Mazzola
University of Maryland

Clark Ridge
FDA/University of Maryland
3:00–3:20 Measuring Hydrolytically Unstable Silanols for Toxicokinetic Studies: Overcoming Inherent Instabilities with New Methodology
Chromatographic measurement of hydrolytically unstable silanol is complicated by its propensity to undergo condensation upon exposure to inlet/source and chromatographic columns. These issues have presented a tremendous challenge for toxicokinetic studies. Here we address the resolution of this challenge by measuring the original solution matrix without inadvertent modification through NMR methodologies. Using coaxial tube inserts for locking and shimming purposes we are able to measure unstable silanols in unadulterated rodent urine. Our results establish excellent concentration measurement linearity for total silylmethyl concentration (r2=0.9999), acceptable limit of detection capabilities (2 ppm), quantitative speciation capability with condensation products, and kinetic equilibrium rate constants under a range of concentrations.
Don Eldred
Dow Corning
3:20–3:35 Advantages of Live Data for the Analytical Laboratory
How organizations are leveraging live data management across multiple analytical techniques to improve their research and productivity.
Patrick Wheeler
3:35–3:50 Break: Refreshments and Appetizers
3:50–4:10 In-vivo NMR—A powerful tool to understand real-time environmental stress
Present environmental policies are set primarily on the basis of acute toxicity of individual species, however, more information is desperately needed on sub-lethal toxicity (individual species and mixtures), mode-of-action, bioaccumulation, biotransformation, molecular reactivity, excretion and binding. In-vivo NMR spectroscopy holds great potential to explain the toxicity behind environmental stressors in real-time. This presentation will introduce a range of NMR based in-vivo approaches to study small invertebrates that are commonly used in aquatic toxicity testing, including flow, micro-coil and Comprehensive Multi-Phase NMR (CMP-NMR).
Andre Simpson
University of Toronto
4:10–4:30 A Journey with the ACD/Labs Spectrus system
During the life cycle of an agrochemical, a significant quantity of spectral data is acquired using a variety of techniques (NMR, MS, IR, UV/Vis). This data is generated (mostly) during the development and registration cycles and must be efficiently processed and reported to meet tight registration timelines. This data must then be available to respond to formulation, manufacturing and re-registration requests. Three years ago, the Structure Analytics group at BASF Crop Protection started a project to globally manage this data based around the ACD/Labs Spectrus DB and using the many tools provided within the Spectrus system. This talk will be a look at how we are getting along on this journey.
Jim Beery
4:30–4:50 Integrating Automation and Data Management in Open-Access NMR
Better tools are always required to smooth the pathway from sample submission through acquisition to data to knowledge, integrating as many legacy systems as possible. Amgen and Protasis present here a web-centric, enterprise-wide automation software—NMR Visor, which supports complete NMR scheduling and acquisition using IconNMR and standard Bruker sample-changer hardware. NMR data is automatically passed to ACD/Labs Automation Server, where it is processed using automated structure verification, and the results are distributed directly to the submitter. Structures can be included with sample submission in standard commercial formats and metadata is accessible through Active Directory or LDAP services.
Steve Hollis

David Strand

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