NMR Spectroscopy Topical Group Meetings

(Past Events)

Mar 25, 2020 – NMR Topical Group Meeting CANCELLED

Meeting cancelled due to coronavirus outbreak.

The North Jersey ACS NMR Topical Group is pleased to presents its March meeting at Rutgers, Wednesday, March 25, 2020, from 6:00 to 8:00 pm [ register ]

Featured Presentation

Speaker: Dr. Robin A. de Graaf, Professor of Radiology and Biomedical Imaging, Yale University

Title: “Deuterium Metabolic Imaging (DMI), a novel MR-based method to map metabolism in 3D”

Abstract

Non-invasive imaging of metabolic pathways in neurological disease has been a long-standing goal to monitor disease progression or therapy efficacy. Positron emission tomography (PET) in combination with 2-18F-fluoro-2-deoxy-D-glucose (FDG) is currently the only clinically viable metabolic imaging method. However, the high uptake of FDG by normal brain drastically reduces the image contrast and the usefulness of FDG-PET in studying neurological disease. MR-based methods (1H, 13C, hyperpolarized 13C MRS) are promising but have failed to reach clinical significance due to technical complexity and lack of robustness and/or sensitivity. Deuterium metabolic imaging (DMI) is a novel MR-based method that uses the favorable MR characteristics of deuterium to map metabolism in vivo in 3D. The low intrinsic sensitivity of 2H NMR is offset by favorable T1 and T2 relaxation times, a large nuclear spin and a sparse NMR spectrum devoid of strong water and lipid signals. By combining 2H NMR with deuterated glucose administration (oral or intravenous), MR spectroscopic imaging and signal quantification through spectral fitting we were able to generate deuterium metabolic images of brain, brain tumor and liver metabolism in vivo. Our first-in-human DMI maps of glucose metabolism in healthy brain and in patients with high grade brain tumors illustrate that DMI has the potential to become a robust and widely applicable brain imaging method with strong clinical utility.

Program

6:00 pm Dinner + Retirement cake for George Anastasi
6:45 pm Raffle
7:00 pm Seminar (No charge for seminar only)

Dinner Cost (pay at the door):

$10 employed / $5 students, postdoc, retired, unemployed. No charge for seminar only.

Meeting Venue

Rutgers University
Department of Chemistry and Chemical Biology, CCB
Room 1203
123 Bevier Rd
Piscataway, NJ 08854 [ Driving Directions to the new CCB Building ]

Parking: Parking will be available in LOT 54 (described in Driving Directions)

Important: Please register your car in advance with Rutgers Parking Department at:
https://rudots.nupark.com/events/Events/Register/afda8f8d-d782-4f00-942b-58eef60339de

Questions:

Justyna.Sikorska@merck.com (Chair)
Bradley.Falk@bms.com (Co-Chair)

Register:

Please register online [ here ] or via e-mail to
Justyna.Sikorska@merck.com (Chair)
Bradley.Falk@bms.com (Co-Chair)

✎ 2020-03-25

(Past Events)

Feb 19, 2020 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group is pleased to presents its February meeting at Rutgers, Wednesday, February 19, 2020 [ register ]

Featured Presentation

Speaker: Dr. Abby R. O’Connor, Associate Professor, Department of Chemistry, The College of New Jersey

Title: “Examining sulfonamide containing ligand scaffolds in catalytic base-free transfer hydrogenation and beyond !”

Abstract

Work in the O’Connor lab has focused on the catalysis of iridium complexes containing pyridinesulfonamide ligands. We discovered iridium-catalyzed transfer hydrogenation of polar substrates under conditions that do not require basic additives and rigorously dried and degassed substrates and solvents. These catalysts tolerate a wide substrate scope and including base sensitive functional groups. Variation of the electronics of the catalysts and substrates influences the yield of product, as determined by 1H NMR spectroscopy. Control experiments support a homogeneous catalyzed pathway. Variation of the structural rigidity of the ligand framework has been explored and high catalysis activity is only observed with flexible ethylene or methylene linkers between the sulfonamide and pyridine moieties; substitution with a more rigid aromatic linker prevents catalysis (Figure 1). Initial NMR spectroscopic studies support the formation of an iridium hydride intermediate and the potential for ligand dissociation under catalytic conditions. Our preliminary mechanistic and kinetic findings via experiment and theory are highlighted to provide an explanation as to why these systems operate under base-free conditions. Also highlighted in this presentation are new ligand scaffolds being developed by our lab for rare earth element binding and recovery and CO2 reduction.

Program

6:00 pm Dinner
7:00 pm Seminar

Dinner Cost (pay at the door):

$10 employed / $5 students, postdoc, retired, unemployed. No charge for seminar only.

Meeting Venue

Rutgers University
Department of Chemistry and Chemical Biology, CCB
Room 1203
123 Bevier Rd
Piscataway, NJ 08854 [ Driving Directions to the new CCB Building ]

Parking: Parking will be available in LOTS 54 & 51B (described in Driving Directions)

Important: If you are driving, before leaving home please read & heed this message from the Rutgers Parking Department:

“Guests must use the below link to register for the event. Until this process is completed their vehicles are not registered and your guests may receive a citation . . .”

https://rudots.nupark.com/events/Events/Register/7e1ec5f1-30ed-4ee7-8cbd-c3436f75306b

Questions:

Justyna.Sikorska@merck.com (Chair)
Bradley.Falk@bms.com (Co-Chair)

Register:

Please register online [ here ] or via e-mail to
Justyna.Sikorska@merck.com (Chair)
Bradley.Falk@bms.com (Co-Chair)

✎ 2020-02-19

(Past Events)

Jan 22, 2020 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group is pleased to presents its March meeting at Princeton, Wednesday, January 22, 2020 [ register ]

Featured Presentation

Speaker: Dr. Bradley Falk, Bristol-Myers Squibb

Title: “Development of a 1H solution NMR platform for characterization, screening, and development of therapeutic proteins and peptides”

Abstract

Simple 1H NMR methods are often underused as a means to characterize protein behavior in discovery and development of Biologics. Most commonly, 1D PROFILE offers a means to assess differences in proteins for batch to batch comparability and biosimilar applications and is the first step in providing a relatively fast, low-resolution option to assess the solution behavior of proteins. We build the next step using DOSY methods to define a Diffusion Profile that defines protein behavior as a distribution of sizes and association states to capture complexities such as self-interactions or aggregation. Lastly we show how coupling information from DOSY and 1H R2 measurements can further refine our understanding of behavior by profiling motions as well as interactions. Combined, these three methods provide an NMR Toolbox that can be used to rapidly characterize behavior, aid in formulation screening and address developability of Biologics under relevant formulation conditions.

Program

6:00 pm Dinner (in Frick Atrium)
7:00 pm Seminar (in Seminar Room A57)

Dinner Cost (pay at the door):

$10 employed, $5 for students, postdoc, retired, unemployed. No charge for seminar only.

Meeting Venue

Frick Chemistry Laboratory
Princeton University
Princeton, NJ 08544 [ directions ]

Parking: Parking will be available in Lot 21 (see map link given above under Directions)

Public Transit: It is possible to take NJ Transit all the way to Princeton campus (the symposium location is ~ 10 min walk from the train station). Take the Northeast Corridor NJ transit train to Princeton Junction, then transfer to the small “dinky” train that ends on campus (5 min train ride).

Questions:

Justyna.Sikorska@merck.com (Chair)
or Bradley.Falk@bms.com (Co-Chair)

Register:

Please register online [ here ]
or via e-mail to
Justyna.Sikorska@merck.com
or Bradley.Falk@bms.com

✎ 2020-01-22

(Past Events)

Nov 21, 2019 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group is pleased to presents its March meeting at Rutgers, Thursday, November 21, 2019 [ register ]

Featured Presentation

Speaker: Dr. Christine Jorge, Bristol-Myers Squibb

Authors: Christine Jorge, Janet Caceres-Cortes, Luciano Mueller, Carrie Xu, John Mehl, Thomas Petrone, France Landry, Ying Ren, Michael Reil

Title: “Quantitative NMR of compounds dissolved in multi-component protonated solvents”

Abstract

Proton detected quantitative NMR (qHNMR) is a staple for the determination of analyte concentration in various stages of the drug discovery process. qHNMR remains unprecedented in its high precision, ease of use, non-destructive nature, and simultaneous detection of multiple analytes. Unfortunately, a major limitation results from the difficulty of suppressing protonated solvents thereby largely restricting qHNMR samples to those dissolved in favorable deuterated or biological aqueous solvents where more robust solvent suppression schemes exist. A method was developed that uses band selective optimized flip-angle short-transient (SOFAST) 1D experiments to measure analyte concentration of compounds dissolved in multi-component protonated solvents. When an external reference standard is used, selective excitation of the proton aromatic region (6-10) ppm is sufficient to measure analyte concentration while removing spectral contamination from a wide range of protonated solvents and excipients. Examples are provided which highlight key learnings from routine qHNMR investigations of solutions such as LC-MS/MS standards and animal dosing solutions. The findings presented illustrate how qHNMR can be used to improve the overall quality and reproducibility of experiments in the discovery setting.

Program

6:00 pm Dinner
7:00 pm Seminar

Dinner Cost (pay at the door):

$10 employed / $5 students, postdoc, retired, unemployed. No charge for seminar only.

Meeting Venue

CCB Building (Department of Chemistry and Chemical Biology)
Room 1023
Rutgers, 123 Bevier Rd
Piscataway, NJ 08854 [ Driving Directions to the new CCB Building ]
Parking: Parking will be available in LOT 54 (see Directions)

Questions:

Qi.Gao1@merck.com (Chair)
or Justyna.Sikorska@merck.com

Register:

Please register online [ here ] or via e-mail to
Qi.Gao1@merck.com or
Justyna.Sikorska@merck.com

✎ 2019-11-21

(Past Events)

Oct 23, 2019 – NMR Symposium

North Jersey ACS NMR Topical Group

presents the

2019 NMR Symposium

October 23rd, 2019

Princeton University Princeton, NJ 08544 [ directions | register ]

* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *

Afternoon session (1:00 – 5:15 pm), Frick Chemistry Laboratory

Aalim Weljie

University of Pennsylvania

John Marino

National Institute of Standards and Technology

Gregory Walker

Pfizer

Catherine Royer

Rensselaer Polytechnic Institute

Stephen Kadlecek

University of Pennsylvania

Evening Keynote session (5:30 – 6:45 pm)

Arthur Palmer

Columbia University

* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *

Dinner (6:45 – 8:00 pm), Frick Laboratory Atrium

$20 employed • $15 postdoc/unemployed/retired

$10 students • No dinner - free

* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *

Please register for the meeting and dinner here: [ register ]

* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *

We acknowledge the generous support of our sponsors:

✎ 2019-10-23

(Past Events)

Jun 19, 2019 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group is pleased to presents its June meeting at Princeton, Wednesday, June 19, 2019 [ register ]

Bruker Night – Dinner and speakers sponsored by Bruker

Featured Presentations

Anna Codina, PhD

Director, Pharmaceutical Business Unit, Bruker BioSpin

“Bruker News”

Abstract for Anna Codina’s talk

This talk will start by highlighting Bruker’s recent innovative products and solutions. We will then focus on those applications relevant for the pharmaceutical industry, with special emphasis on the study of biologics and biosimilars by magnetic resonance spectroscopy.

Donna Baldisseri, PhD

Senior Applications Scientist, Bruker BioSpin

“Validating Higher Order Structure of Biologics using NMR”

Abstract for Donna Baldisseri’s talk

High-resolution nuclear magnetic resonance (NMR) is a key technology that provides critical information on protein conformation, aggregation, stability, and modifications such as glycosylation. Effectiveness and ease of use in the study of the higher order structure of proteins make this technique a uniquely valuable tool. Recently, new developments in acquisition and data analysis have emerged to establish NMR as a powerful metric for validating the HOS Critical Quality Attribute of the intact molecule utilizing both 1D and 2D NMR methods.

Fast 1D fingerprinting methods will give a quick answer if the biologic is similar to the reference material. To identify changes at the amino acid level, 2D NMR methods are required. An interlaboratory comparison coordinated by NIST (26 labs involved, different magnetic fields, worldwide) demonstrated both high precision and high reproducibility of the 2D methyl fingerprint NMR method. We will show recently developed and optimized acquisition techniques, including excipient signal removal. We will also introduce a newly developed software that allows an optimal workflow for batch to batch analysis of mAb samples. It provides a robust platform for the repeated application of established, tested and, recently developed data evaluation methods, namely: Profile1D (developed by Amgen) and, BiologicsHOS software (developed through the Bruker and Mestrelab strategic collaboration) which includes CCSD (Combined Chemical Shift Deviation), ECHOS (Easy Comparability of Higher Order Structure) and, PCA (Principal Component Analysis) using either the entire spectrum or peaks. We will demonstrate the workflow, and show pros and cons of the different methods.

Program

6:00 pm Dinner (in Frick Atrium)
7:00 pm Seminar (in Seminar Room A57)

Dinner Cost (pay at the door):

$5 for everyone. No charge for seminar only.

Meeting Venue

Frick Chemistry Laboratory
Princeton University
Princeton, NJ 08544 [ directions ]

Parking: Parking will be available in Lot 21 (see map link given above under Directions)

Questions:

qi.gao1@merck.com (Chair) or
justyna.sikorska@merck.com (Co-Chair)

Register:

Please register online here
or via e-mail to
qi.gao1@merck.com (Chair) or
justyna.sikorska@merck.com (Co-Chair)

✎ 2019-06-19

(Past Events)

Apr 17, 2019 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group is pleased to presents its March meeting at Rutgers, Wednesday, April 17, 2019 [ register ]

Featured Presentation

Prof. Brian J. Stockman, PhD, MBA

Associate Professor and Chair, Department of Chemistry, Adelphi University

“NMR-based activity assays to identify and validate fragment leads against two Trichomonas vaginalis enzymes“

Abstract

Trichomoniasis is the most prevalent, non-viral sexually transmitted disease in the world. It is caused by the parasitic protozoan, Trichomonas vaginalis, which is incapable of de novo synthesis of purine and pyrimidine rings. Since current 5-nitroimidazole drug treatments show common repeat infections due to increased resistance by the parasite, the development of a novel drug therapy is necessary. Two nucleoside salvage pathway enzymes, adenosine/guanosine nucleoside ribohydrolase and uridine nucleoside ribohydrolase, represent distinct, druggable targets. Inhibition would prevent the production of free nucleobases which the parasite requires. 1H and 19F NMR-based activity assays were used to screen the two enzymes against a 2,000-compound fragment diversity library, resulting in the identification of distinct inhibitor classes. Representative fragments from each structural class were then subjected to two independent counter screens in order to confirm reversible, target-specific inhibition. A ten-fold jump dilution assay proved that the inhibitors were reversible, while the addition of Triton X-100 detergent validated target-specific activity. The NMR-based activity assays were very useful for these counter screens since they provide direct observation of substrate, product, and inhibitor resonances simultaneously. Molecular modeling in combination with structure-activity relationships is being used to guide ongoing medicinal chemistry efforts to discover nM inhibitors of each enzyme for in vitro target validation.

Program

6:00 pm Dinner
7:00 pm Seminar

Dinner Cost (pay at the door):

$15 employed / $10 students, postdoc, retired, unemployed. No charge for seminar only.

Meeting Venue

CABM (Center for Advanced Biotechnology and Medicine)
Room 010
Rutgers, 679 Hoes Lane West
Piscataway, NJ 08854 [ directions ]
Parking: Parking will be available in the front of CABM (see map link given above under Directions)

Questions:

Qi.Gao1@merck.com (Chair)
or Justyna.Sikorska@merck.com

Register:

Please register online [ here ] or via e-mail to
Qi.Gao1@merck.com or
Justyna.Sikorska@merck.com

✎ 2019-04-17

(Past Events)

Mar 20, 2019 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group is pleased to present its March meeting at Princeton, Wednesday, March 20, 2019 [ register ]

Featured Presentation

Prof. Morten Kjærulff Sørensen,

Aarhus University, Denmark

“The Tveskaeg benchtop NMR instrument: Multinuclear, cost-efficient NMR for industry and science“

Abstract

Nuclear magnetic resonance (NMR) is a powerful tool for quantitative molecular analysis. While high-field NMR spectrometers are based on bulky superconducting magnets, several low-field NMR instruments (based on permanent magnets) have been developed as robust, mobile, low-cost alternatives. The vast majority of low-field NMR instruments are limited to 1H experiments sometimes combined with a narrowband channel for another high-sensitive isotope. However, practical applications of NMR exist for a large variety of detection isotopes.

To utilize this potential, we have developed a cost-efficient, benchtop/on-line NMR instrument with a broadband channel covering the frequencies of all relevant NMR-active isotopes with fast digital tune/match capability. The Tveskaeg NMR instrument (NanoNord A/S, Denmark) is based on a ~1.5 T permanent Halbach magnet, a digital console, and a probe with 2 ml sensitive sample volume (i.d. 9.2 mm). The instrument is suitable for use in laboratories, for fieldwork, and in on-line setups for continuous monitoring applications.

Targeting specific industrial applications, we have conducted a variety of studies to demonstrate the performance of the NMR instrumentation in the laboratory and at industrial positions of use. Some of these applications are: (i) On-line monitoring of catalytic fines in heavy fuel oil onboard ships using 27Al NMR. (ii) Continuous monitoring of ammonium, phosphorus and chloride levels at wastewater treatment plants by 14N, 31P and 35Cl NMR. (iii) Quantification of nutrients in agricultural manure by 14N, 17O, 31P and 39K NMR. (iv) Quantification of salt in food products by 23Na and 35Cl NMR. (v) Quantification of protein and fat contents in milk. (vi) Monitoring of boron and lithium in reactor coolant at power plants by 11B, 10B and 7Li NMR.

Furthermore, the benchtop instrument is an efficient spectrometer for wide-line solid-state NMR experiments. The is demonstrated experimentally by acquisition of challenging spectra like the 14N spectrum of KNO3 spanning more than 1 MHz. By introducing interleaved sampling of frequency slices, a highly efficient acquisition is achievable with a sensitivity comparable to high-field NMR experiments.

Overall, our results demonstrate some of the capabilities and the versatility using multinuclear, cost-efficient NMR as a robust analytical tool suitable for both scientific and large-scale industrial applications.

Program

6:00 pm Dinner (in Frick Atrium)
7:00 pm Seminar (in Seminar Room A57)
8:00 pm End

Dinner Cost:

$15 employed / $10 students, postdoc, retired, unemployed. No charge for seminar only.

Meeting Venue

Frick Chemistry Laboratory, Room A57
Princeton University
Princeton, NJ 08544 [ Directions ]

Parking: Lot 21 (see map link under Directions)

Questions:

Qi.Gao1@merck.com (Chair) or
Justyna.Sikorska@merck.com (Co-Chair)

Register:

Please register online here
or via e-mail to
Qi.Gao1@merck.com or
Justyna.Sikorska@merck.com

✎ 2019-03-20

(Past Events)

Feb 13, 2019 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group is pleased to present its February meeting at Princeton, Wednesday, February 13, 2019 [ register ]

Featured Presentation

Dr. Bruce A Johnson, PhD

Structural Biology Initiative,
Advanced Science Research Center,
The Graduate Center of the City University of New York

“NMRFx: A new integrated software suite for NMR data analysis with applications to biomolecular NMR”

Abstract

Knowing the structure, dynamics and ligand binding specificity of proteins and nucleic acids is essential to understanding the mechanisms of human disease and to the optimal design of molecules that can intervene therapeutically in disease processes. Nuclear Magnetic Resonance (NMR) Spectroscopy is one of the most versatile techniques for obtaining this molecular information. The optimal use of this information requires complex data analysis including signal processing, chemical shift assignment and structure calculation. In this talk I’ll describe our work on a new integrated software suite for NMR data analysis. This new software, NMRFx, is a cross platform tool running on MacOs, Linux and Windows and builds on our previous experience in developing NMRviewJ. I’ll illustrate the software suite with applications to the assignment of RNA molecules that incorporates data processing, chemical shift prediction and a new visual assignment tool that has applications to RNA, peptides and medicinal chemicals.

Program

6:00 pm Dinner (in Frick Atrium)
7:00 pm Seminar (in Seminar Room A57)

Dinner Cost:

$15 employed / $10 students, postdoc, retired, unemployed. No charge for seminar only.

Meeting Venue

Frick Chemistry Laboratory, Room A57
Princeton University
Princeton, NJ 08544 [ Directions ]

Parking: Lot 21 (see map link under Directions)

Questions:

Qi.Gao1@merck.com (Chair) or
Justyna.Sikorska@merck.com (Co-Chair)

Register:

Please register online here
or via e-mail to
Qi.Gao1@merck.com or
Justyna.Sikorska@merck.com

✎ 2019-02-13

(Past Events)

Jan 16, 2019 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group is pleased to presents its March meeting at Rutgers, Wednesday, January 16, 2019 [ register ]

Featured Presentation

Justyna Sikorska, PhD

Senior Scientist, Merck & Co., Inc.

“Identification of Biologically Relevant Scaffolds and their Binding Modes”

Abstract

The NMR is an invaluable technique that can be implemented at the different stages of drug discovery process, ranging from identification of new drug lead to optimization of their binding pharmacophore and establishment of their structure-activity relationships. My research interests have evolved around different aspects of NMR application to drug discovery. To date I worked in two different research areas: biological testing, isolation, structure elucidation of natural products and development of Intermolecular NOEs for Pharmacophore Mapping (INPHARMA ) method enabling determination of the ligand binding mode. Therefore, in the first part of my talk I will demonstrate the extended scope of natural products isolation and elucidation to very limited quantities of pure metabolites. In the second part of my talk I will cover application of INPHARMA method for the identification of ligand binding poses with accuracy high enough to be applicable for pharmacophore design and virtual screening.

Program

6:00 pm Dinner
7:00 pm Seminar

Dinner Cost (pay at the door):

$15 employed / $5 students, postdoc, retired, unemployed. No charge for seminar only.

Meeting Venue

Questions:

Qi.Gao1@merck.com (Chair)
or Justyna.Sikorska@merck.com

Register:

Please register online [ here ] or via e-mail to
Qi.Gao1@merck.com or
Justyna.Sikorska@merck.com

✎ 2019-01-16

Mar 25, 2020 – NMR Topical Group Meeting CANCELLED

Featured Presentation

Program

Dinner Cost (pay at the door):

Meeting Venue

Questions:

Register:

Feb 19, 2020 – NMR Topical Group Meeting

Featured Presentation

Program

Dinner Cost (pay at the door):

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Questions:

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Jan 22, 2020 – NMR Topical Group Meeting

Featured Presentation

Program

Dinner Cost (pay at the door):

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Nov 21, 2019 – NMR Topical Group Meeting

Featured Presentation

Program

Dinner Cost (pay at the door):

Meeting Venue

Questions:

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Oct 23, 2019 – NMR Symposium

Jun 19, 2019 – NMR Topical Group Meeting

Featured Presentations

Program

Dinner Cost (pay at the door):

Meeting Venue

Questions:

Register:

Apr 17, 2019 – NMR Topical Group Meeting

Featured Presentation

Program

Dinner Cost (pay at the door):

Meeting Venue

Questions:

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Mar 20, 2019 – NMR Topical Group Meeting

Featured Presentation

Program

Dinner Cost:

Meeting Venue

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Feb 13, 2019 – NMR Topical Group Meeting

Featured Presentation

Program

Dinner Cost:

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Jan 16, 2019 – NMR Topical Group Meeting

Featured Presentation

Program

Dinner Cost (pay at the door):

Meeting Venue

Questions:

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