ACD Labs Logo
MENU

ENC

March 8-12, 2020
Hilton Baltimore Inner Harbor, Baltimore, MD, 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.

Application of Multidimensional NMR Spectroscopy and Predicted NMR Databases for the Deconvolution and Analysis of Chlorinated Paraffin Mixtures, D.H. Lysak, R. Soong, A. Haddad, B. Yuan, D. Muir, A. Moser, S. Golotvin, D. Argyropoulos, A.J. Simpson
Download

Detection and Identification of Illicit Drugs and Cutting Agents in Seized Street Drugs (Poster), S.D. Riegel (Nanalysis Corp)
Download

Detection and Identification of Illicit Drugs and Cutting Agents in Seized Street Drugs (Presentation), S.D. Riegel (Nanalysis Corp)
Download

Polymer Mixture Deconvolution via NMR Spectroscopy and ACD/Labs Database, R. Soong (U of T)
Download



We look forward to seeing you at ENC in Baltimore. Join us in at the Hilton Baltimore Inner Harbour in our Hospitality Suite, Chase, daily from 7-11 PM to meet with our staff.

ACD/Labs NMR Software Symposium

Please join us for our NMR Software Symposium. Our presentation schedule features talks from ACD/Labs' staff and customers at the Univeristy of Toronto.

SUNDAY, MARCH 8TH
Baltimore Marriott Inner Harbor at Camden Yards*
Room: University 1–3

*The Marriott Inner Harbor is conveniently located across the street from ENC Venue/Hilton.

Agenda

12:45

Registration and Coffee

1:00

Welcome & Introduction
Mark Meyers & Dimitris Argyropoulos, ACD/Labs

1:10

The Latest Developments in NMR Analysis Workflows and Chemical Knowledge Extraction in ACD/Labs v2019
Dimitris Argyropoulos, ACD/Labs

1:30

Polymer Mixture Deconvolution via NMR Spectroscopy and ACD/Labs Database
Ronald Soong, University of Toronto

1:50

Targeted Profiling Workflows Using ACD/Labs v2019 Software
Dimitris Argyropoulos, ACD/Labs

2:10

Detection and Identification of Illicit Drugs and Cutting Agents in Seized Street Drugs: Benchtop NMR and Databasing Software
Susanne D. Riegel, Nanalysis Corp.

2:30

The Next Step in CASE: Generating 3D Models of Structures Using NOESY/ROESY Data and ACD/Structure Elucidator
Terry Chu, ACD/Labs

2:50

Questions and Closing Remarks

Poster Session

Consistent Detection of Multiplets in 13C Spectra Using Structure Aware Algorithms
Dimitris Argyropoulos, Sergey Golotvin, Rostislav Pol, and Vladimir Mikhailenko
View Abstract

Consistent Detection of Multiplets in 13C Spectra Using Structure Aware Algorithms

Dimitris Argyropoulos, Sergey Golotvin, Rostislav Pol, and Vladimir Mikhailenko

Advanced Chemistry Development, Toronto, ON, Canada

Software that is capable of Automatic interpretation of NMR spectra is highly demanded in the modern chemical and pharmaceutical industry. Every day scientists record hundreds of NMR spectra that need to be interpreted. Interpretation of such large numbers of spectra can be quite daunting and prone to human error, which makes it a good candidate for automation. This requires robust automated methods for the automatic detection of peaks an multiplets. In this work we present a generalised such method for the reliable detection of multiplets in in 13C spectra of compounds that also contain 19F and 31P. The method can be easily implemented in software and leads to more consistent detection of the multiplets.

Best Practices for the Use of NOESY and ROESY Data in Determining the 3D Structure of Compounds
Yalda Liaghati Mobarhan, Craig Butts, Dimitris Argyropoulos, Mikhail Elyashberg, Sergey Golotvin, and Maxim Kisko
View Abstract

Best Practices for the Use of NOESY and ROESY Data in Determining the 3D Structure of Compounds

Yalda Liaghati Mobarhan1, Craig Butts2, Dimitris Argyropoulos1, Mikhail Elyashberg1, Sergey Golotvin1 and Maxim Kisko1

1. Advanced Chemistry Development, Toronto, Ontario, Canada
2. Dept. of Chemistry, Univ. of Bristol, Bristol, UK

A NOESY or ROESY spectrum usually gives correlation peaks for 1H atoms within 5Å, which is normally sufficient to define the stereochemistry of smaller rigid molecules or molecules with fewer than three stereocenters. Once the structure becomes flexible or has more stereocenters one needs to carefully evaluate the intensity (integral) of the NOE or ROE peaks in order to get a more quantitative idea about the actual distances between the involved nuclei. In recent years with the advent of advanced algorithms, this analysis has become possible, with an increasing interest. This work proposes best practices for using NOESY/ROESY spectra to analyze quantitative inter-nuclear distances, identifying common pitfalls and how these could be avoided for confident 3D structure elucidation.

Efficient Approaches for Addressing Spectral Ambiguities in Computer Assisted Structure Elucidation (CASE) Systems
Terry Chu, Rostislav Pol, Mikhail Elyashberg, Sergey Golotvin, and Dimitris Argyropoulos
View Abstract

Efficient Approaches for Addressing Spectral Ambiguities in Computer Assisted Structure Elucidation (CASE) Systems

Terry Chu, Rostislav Pol, Mikhail Elyashberg, Sergey Golotvin, and Dimitris Argyropoulos

Advanced Chemistry Development, Toronto, ON, Canada

Computer Assisted Structure Elucidation (CASE) systems have significantly facilitated de novo structure elucidation of both natural and synthesized organic compounds. They are, however, susceptible to a series of limitations which impede structure elucidation by a human expert. These limitations are mainly associated with the ambiguity of the experimental data which significantly increases both the size of the output and the time of structure generation. Using recent programming developments, we present approaches that enable structure elucidation under conditions where the initial data contains many ambiguous assumptions. Examples will be shown to highlight the strengths as well as the limitations of each approach.