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March 26-31, 2017
Asilomar Conference Grounds, Pacific Grove, 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.

ACD/Labs Goes Back to School: NMR Chemical Shift Prediction to Structure Elucidation, B. Pautler

ACD/Labs Highlights NMR Prediction Software Collaboration at ENC 2017, ACD/Labs
ACD/Labs Highlights NMR Prediction Software Collaboration at ENC 2017 - March 2017

Characterization of Heavily Contaminated Sites using NMR Spectroscopy, D. Fallaise, B. Pautler, A. Moser, J. Longstaffe

Impurity Lifecycle Management: Visualizing a Vast Array of NMR and Other Analytical Data, S. Coombes, J. Nightengale, A. Micottis, A. van Wyk, P. Russell, D. Argryopoulos, S. Albrecht

In the Pipeline: NMR Strategies for Structural Characterization of Petroleum Asphaltenes, R. Dutta Majumdar (University of Toronto at Scarborough)

Luminata: Powering Impurity Lifecycle Management, A. Moser

Join us for the 2017 ENC meeting where we will host our NMR Software Symposium (Nautilus Room) and our nightly Hospitality Suite (Acacia).

ACD/Labs NMR Software Symposium

Join us on Sunday afternoon for our NMR Software Symposium featuring guest speakers Tsang-Lin Hwang (Amgen), Chris Wilde (Amgen), Rudraksha Dutta Majumdar (Univ. of Toronto), Vladislav Orekhov (Univ. of Gothenburg), and Wiktor Kozminsky (Univ. of Warsaw).

Location: Nautilus Room, next to Registration

2:00–2:10 PM Introductions and Welcome
Dimitris Argyropoulos, ACD/Labs
2:10–2:30 PM Luminata: Powering Impurity Lifecycle Management
Arvin Moser, ACD/Labs
2:30–2:50 PM Expert NMR Databasing: Integration with Analytical Requestor and NMR Workbook
Tsang-Lin Hwang, Amgen
2:50–3:10 PM Concurrent and Multi-Technique Verification
Dimitris Argyropoulos, ACD/Labs
3:10–3:30 PM New Advances in Automated Structure Verification
Chris Wilde, Amgen
3:30–3:50 PM ACD/Labs Goes Back to School: NMR Chemical Shift Prediction to Structure Elucidation
Brent Pautler, ACD/Labs
3:50–4:10 PM In the Pipeline: NMR Strategies for Structural Characterization of Petroleum Asphaltenes
Rudraksha Dutta Majumdar, University of Toronto at Scarborough
4:10–4:30 PM Round Table Discussion: Practical Considerations of Non-Uniform Sampling in Routine NMR Work
Vladislav Orekhov, University of Gothenburg
Wiktor Kozminsky, University of Warsaw
Dimitris Argyropoulos, ACD/Labs
4:30–4:35 PM Closing Remarks
ACD/Labs Staff

Poster Schedule

Monday to Thursday, March 27th–30th, 2:00–3:45 PM

Computer Assisted Structure Elucidation of Two Biflavonoids from the Leaves of Ochna Mauritiana
G.A. Dziwornu,1 N.R. Toorabally,2 M.G Bhowon,2 S. Jhaumeer-Laulloo,2 S. Sunassee,1,3 A. Moser,4 D. Argyropoulos5
Abstract: As part of a phytochemical investigation of the leaves of O. mauritiana, we have isolated, using a combination of silica gel flash chromatography and preparative layer chromatography (PLC), two biflavonoid compounds (1 and 2) from the organic extract of this plant. Approximately 12.5mg of 1 and 2.5mg of 2 were placed in NMR tubes and dissolved with DMSO-d6 in order to elucidate their structures. High-Resolution Mass Spectra were also recorded in order to establish the molecular formulae.

Both compounds were relatively proton deficient resulting in few correlations in the long range 2D NMR experiments. The repeated ring structure made some of the 13C peaks appear very close together which also limited the usefulness of the conventional 2D experiments (Fig. 1). Together with the presence of many exchangeable protons the elucidation of the structures proved to be rather challenging. Here we describe the advanced computation method used for elucidating the structures using a series of 1D and 2D NMR experiments.

1 Chemistry Department, University of Cape Town, Rondebosch 7701, South Africa
2 Department of Chemistry, University of Mauritius, Réduit, Mauritius
3 South African Medical Research Council Drug Discovery and Development Research Unit, University of Cape Town, Rondebosch 7701, South Africa
4 Advanced Chemistry Development, Inc., Toronto, ON, Canada
5 Advanced Chemistry Development UK Ltd., Bracknell, UK

Impurity Lifecycle Management: Visualising a Vast Array of NMR and Other Analytical Data
Steve Coombes,1 John Nightingale,1 Azalea Micottis,1 Albert Van Wyk,2 Peter Russell,2 Dimitris Argyropoulos,2 Stephane Albrecht2
Abstract: Drug Development is a process that takes years, involves dozens of chemists & analysts, and generates huge amounts of information including one and two-dimensional NMR data as well as other analytical results. There is a need to efficiently communicate all this information to all the stakeholders throughout the project duration. One of the most important parts of this process is the management of information related to the impurities that are present in the various processes. The large amount of data generated is stored in multiple computers in multiple locations. Efficiently managing this transfer of knowledge is a very important practical requirement.

1 Astra Zeneca, Macclesfield, UK
2 Advanced Chemistry Development UK Ltd., Bracknell, UK

Characterization of Heavily Contaminated Sites using NMR Spectroscopy
Darcy Fallais,1 Brent G. Pautler,2 Arvin Moser,2 James G. Longstaffe1
Abstract: Groundwater is a vital part of our modern society, supplying a significant amount of the water we use in our homes, agricultural fields and industries every day. Given its importance, we are all affected by the environmental, health, and economic consequences when groundwater is polluted with hazardous chemical contaminants. Characterizing the nature and extent of contamination present at a site is a key step when developing risk assessments and implementing remedial solutions for contaminated groundwater. This information allows us to have a clearer understanding of what exactly is present, how it may have gotten there, and how it is responding to remedial activities. Conventional analytical approaches are usually designed for the targeted analysis of a suite of suspected contaminants. These methods, however, often fail to identify compounds that are not normally analyzed for, including degradation products, proprietary chemicals, and other species for which standards are not readily available. NMR spectroscopy provides a unique analytical approach to present a more complete and unbiased understanding of the nature and extent of organic compounds present at contaminated sites undergoing assessment and monitoring activities.

1 School of Environmental Sciences, University of Guelph, Guelph, Canada
2 Advanced Chemistry Development, Inc. (ACD/Labs), Toronto, Canada