PANIC

February 15-18, 2016

Hilton Houston North, Houston, TX, 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.

Title Author Link
Encompass NMR Sample Manager with TRAILSD. Strand (Protasis)View Presentation
Identification and Quantitation of Mixture Components of Formulated Products by NMRS. Golotvin, S. Pol, P. Wheeler, B. Pautler, J. DiMartinoDownload
Improving Our Understanding of Contaminated Environments Using Nuclear Magnetic ResonanceJ. Longstaffe (Univ. of Guelph)View Presentation

Meet ACD/Labs Staff

Booth #10

Join us for the 2016 PANIC meeting in Houston this February. We will host our NMR Software Symposium on Monday February 15th from 12–4pm. Hear from our customers how they employ our software in their work, along with new advancements in our version 2016 software release.

ACD/Labs NMR Software Symposium

Monday, February 15, 2016, 12:00–4:00 PM
Hilton Houston North, Houston, TX
Salon 1

Topics include new version 2016 features, such as advanced mixture analysis, structure verification and elucidation, and data processing automation and management.

Registration & Lunch (Begins at 12:00 PM)
Salon 1, Hilton Houston North
1:00–1:10 PM Introductions & Welcome Patrick Wheeler, ACD/Labs
1:10–1:25 PM 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.
Guy Desmarquets, ACD/Labs
1:25–1:40 PM 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
Patrick Wheeler, ACD/Labs
1:40–2:10 PM Improving Our Understanding of Contaminated Environments Using Nuclear Magnetic Resonance
Discussing the use of NMR to characterize the organic contaminants present in whole groundwater, soil, and non-aqueous phase liquids taken from sites undergoing environmental assessment and remediation.
James Longstaffe, University of Guelph
2:10–2:30 PM New Capabilities for Rapid and Effective Mixture Analysis
The practice of mixture analysis by NMR has been growing rapidly in recent years. We focus here on methods that have been developed to efficiently analyze mixtures using databases and using manual processes for quantitative results.
Brent Pautler, ACD/Labs
2:30–2:45 PM Coffee Break
2:45–3:15 PM Encompass NMR Sample Manager with TRAILS
Integrated Automation and Data Management in the NMR Lab
David Strand, Protasis
3:15–3:45 PM New Tools: Live Demonstration
Experiences from the real world supporting structure characterization, elucidation, and mixture analysis efforts.
ACD/Labs Staff

Poster Schedule

Identification and Quantitation of Mixture Components of Formulated Products by NMR
Sergey Golotvin, Slava Pol, Patrick Wheeler, Brent Pautler, Joe DiMartino

Abstract: It is a common problem in chemistry to have mixtures for which different components require identification and quantitation. Specific cases include lubricants, drug formulation and counterfeit detection, and various consumer products and foods. Many techniques are used to address this need, depending on sample characteristics—FT-IR, Raman spectroscopy, GC-MS & LC-MS. NMR also offers a non-destructive option that is information-rich.

The analysis of NMR spectra can pose certain problems, as signals overlap in multiple ways. Interpretation becomes more difficult through manual methods as the number of components grows and overlap increases. Various capabilities have been developed over the years to assist with analysis, including database construction and query, deconvolution (peak fitting) and automated multiplet analysis. As the use of these methods has increased, it becomes necessary to create an integrated tool-box to make this sort of work more consistent, accurate, and speedy. We present here a toolset called Manual Mixture Analysis (MMA), which accomplishes these objectives in order to hasten the important work of better understanding the composition of mixtures by NMR.