Bruker Americas NMR User Meeting 2020

Bruker 2020 Americas NMR User Meeting

December 9, 15 and 17, 2020

Due to the on-going global pandemic, Bruker has not been able to host any meetings or attend any conferences in person. Therefore, Bruker is proud to announce that we will host our first ever virtual American NMR user meeting this December. The program will provide NMR scientists and industry professionals an opportunity to learn about the latest developments in Bruker NMR instrumentation, software and applications. We also hope this will offer attendees an opportunity to meet and exchange ideas and information with the Bruker Team. 

There will be three days of virtual events this year optimized for three different time zones (East coast, Central, and Pacific) – by presenting the program on three different days we hope to accommodate everyone’s busy schedule and provide ample opportunity to participate. The program and presentation content from Bruker is the same on each day; however, different guest speakers will join each day to share valuable insights on how they are using Bruker NMR technology. All event material will be recorded and also available on-demand. We look forward to connecting with you soon!

ON DEMAND COMING SOON!

Bruker Americas NMR User Meeting (East Coast)

Americas NMR User Meeting
(East Coast)

ON DEMAND

Bruker Americas NMR User Meeting (Central)

Americas NMR User Meeting
(Central)


ON DEMAND

Bruker Americas NMR User Meeting (west Coast)

Americas NMR User Meeting
(West Coast)


ON DEMAND

Agenda

Session 1 (1.5 hours) Dec 9th (EST) Dec 15th (CST) Dec 17th (PST)
Welcome and Bruker News 9:00 11:00 9:00
Updates on Ultra-High Field NMR 9:15 11:15 9:15
Latest in Solid-State NMR 9:30 11:30 9:30
New Solutions in Pharma NMR 9:45 11:45 9:45
Guest Speaker Presentation 10:00 12:00 10:00
Break 10:30 12:30 10:30
Session 2 (2.5 hours) Dec 9th (EST) Dec 15th (CST) Dec 17th (PST)
News from Bruker Service 10:45 13:45 10:45
Guest Speaker Presentation 11:00 14:00 11:00
Solid-State NMR with the CPMAS Cryoprobe 11:30 14:30 11:30
Bruker During the Pandemic 11:45 14:45 11:45
*Workshop 1 – High Resolution NMR 12:00 15:00 12:00
*Workshop 2 – Solid-State NMR 12:00 15:00 12:00

* Workshops will run in parallel. Workshop 1 (High Resolution NMR) will be conducted as part of Session 2. Workshop 2 (Solid-State NMR) will be hosted in a separate webinar auditorium.

Guest Speakers

NMR Study of Solid-State Ion Conductors

Wed, DEC 9, 2020
7:00 AM PT | 9:00 AM CT | 10:00 AM ET

Solid-state energy storage materials have become the key to the advancement of the next generation devices, and there is increasing interest in hydrogen fuel cells for electromobility applications. For lithium ion batteries, the implementation of a solid electrolyte would allow for the use of high energy density anodes and would reduce the safety concerns caused by the use of volatile organic electrolyte solvents, which would make electrification in automobile industry more favourable. Here, we explore some candidate Li-based solid-state electrolytes using multinuclear MAS NMR to understand the structure as a function of substitutional design and optimization and 7Li PFG techniques to link the macroscopic dynamics with material performances.1,2 Dipolar coupling interaction was also used in probing Li-ion dynamics via the REDOR pulse sequence in some stationary frameworks.3 More recently, the 19F homonuclear dipolar interaction was monitored as a function of temperature and humidity in polymeric electrolyte systems for fuel cell applications.4 With that method established, a class of solid-state proton conductor materials has been analyzed by correlating 1H homonuclear dipolar couplings with ionic conductivity measurements, which allows for the elucidation of proton transport pathways in complex proton-conducting systems.5 These site-selective, solid-state NMR techniques allow us to probe ion dynamics and contribute to understanding the relationship between physicochemical properties of materials and their performances.

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Blossom Yan, PhD

Blossom Yan, PhD
Research Lab Manager,
McMaster University

Using NMR to Promote Best Practices in Microbial and Built Environment Metabolomics Studies

Wed, DEC 9, 2020
8:00 AM PT | 10:00 AM CT | 11:00 AM ET

The National Institute of Standards and Technology (NIST), the national metrology institute (NMI) for the United States of America, studies fundamentals in the metabolomics workflow to promote best practices for the community. NIST’s role in facilitating these efforts, from preanalytical variables to data quality, is an integral part of advancing the metabolomics field. Here, I will present recent efforts to address issues for complex matrices, like microbial or environment-derived samples via NMR-based metabolomics approaches. Specifically, I will discuss the impacts of storage solution on metabolomics analysis and the suitability of dust and domestic sludge standard reference material®s (SRM®s) for use as market-ready metabolomics quality control (QC) materials. Through this work, NIST enables discussions around best practices within the metabolomics community through data and materials.

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Kehau Hagiwara, PhD

Kehau Hagiwara, PhD
Research Chemist
Biochemical and Exposure Sciences Group – Chemical Sciences Division,
National Institute of Standards and Technology (NIST)

Accelerating Wideline 195Pt Solid-State NMR with Fast MAS and Dynamic Nuclear Polarization: Application to Single-Site Heterogeneous Catalysts

TUE, DEC 15, 2020
9:00 AM PT | 12:00 PM CT | 1:00 PM ET

In this contribution, we present improved fast MAS D-HMQC pulse sequences that enhance the sensitivity of 195Pt SSNMR experiments by an order of magnitude. First, we show that frequency-swept pulses can enable the inversion of wideline 195Pt MAS solid-state NMR spectra and allow the implementation of 1H{195Pt} t1-noise eliminated (TONE) D-HMQC and S-REDOR (symmetry-based resonance echo double resonance) experiments. The newly developed techniques are then utilized for the structure determination of a model single-site silica-supported Pt catalyst with a 3.7 wt. % Pt loading. Fast MAS TONE D-HMQC enables the rapid determination of 195Pt isotropic chemical shifts. A static 195Pt solid-state NMR spectrum, obtained with dynamic nuclear polarization surface-enhanced NMR spectroscopy (DNP-SENS), allowed measurement of the 195Pt chemical shift anisotropy (CSA).

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Amrit Venkatesh, PhD
Department of Chemistry,
Iowa State University

SAR by 19F NMR: Using Protein-Observed Fluorine NMR for Targeting Protein Complexes

TUE, DEC 15, 2020
12:00 PM PT | 2:00 PM CT | 3:00 PM ET

Inhibitor discovery for protein-protein interactions has proven difficult due to the large protein surface areas and dynamic interfaces. To address this challenge, structural biology approaches for small molecule ligand discovery have had a significant impact on advancing inhibitors into the clinic, particularly in the area of fragment-based drug discovery. Inspired by the protein-observed NMR approach using 1H-15N-HSQC NMR, we have applied a complementary protein-observed 19F NMR (PrOF NMR) approach using 19F-labeled side-chains that are enriched at protein-protein-interaction interfaces. This talk will describe several case studies where PrOF NMR has been applied for small molecule screening, ligand deconstruction, and screening of protein mixtures to develop inhibitors of epigenetic complexes. New applications towards large and multi-domain proteins will also be highlighted.

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William C. K. Pomerantz

William C.K. Pomerantz, PhD
Associate Professor,
McKnight Land-Grant Professor, McKnight Presidential Fellow,
Department of Chemistry, University of Minnesota

Untargeted Comparison in Complex Extracts Using Routine 2D NMR Experiments

THU, DEC 17, 2020
10:00 AM PT | 12:00 PM CT | 1:00 PM ET

Mixture analysis by NMR is a complex challenge often requiring automated processing and access to reference libraries of common metabolites. However, in natural product drug discovery, there currently exists no publicly accessible comprehensive database of reference data in common solvents. While 1D experiments are routinely used in mixture analysis, they suffer from complexity bloat and spectral overlap. By contrast, 2D experiments offer an attractive option as they resolve resonance relationships on an additional axis, allowing access to otherwise confounded resonances. Using routine HSQC and TOCSY experiments, the orthogonal information of chemical connectivity can be derived and compared on many constituents simultaneously, allowing for the generation of features which can be compared across many samples to gauge chemical overlap. This approach can be taken without the need of large reference libraries, allowing for an untargeted method in sample comparison. When combined with bioactivity profiling this approach can be used to predict features which arise from bioactive constituents within the mixture, allowing for targeted isolation efforts.

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Joseph Egan

Joseph Egan
PhD Candidate – Linington Lab,
Simon Fraser University

2H SOLCOR: A novel tool for reducing volume variation as a source of error in external standard quantitative NMR

THU, DEC 17, 2020
11:00 AM PT | 1:00 PM CT | 2:00 PM ET

Tube to tube volume difference presents a challenge in obtaining accurate external standard quantitative NMR (esqNMR) results. Deuterium (2H) is easily observable, intrinsically quantitative, present in all samples, free of interfering signals, insensitive to probe tune/match and sample saltiness. These properties make 2H SOLCOR (2H observed SOLvent CORrected) an ideal tool for volume correction whenever difference exist between reference standard and analyte, such as esqNMR. We demonstrate a technique where 2H peak integrals from the solvent are used as a universal internal standard to correct volume variations in NMR tubes, thereby improving the accuracy and precision of esqNMR method. This simple yet effective technique is described in this poster. Practical considerations for successful implementation are investigated. 2H SOLCOR can be applied anywhere esqNMR is used, including where precious samples need to be accurately quantified for qualification as an authentic analytical standard.

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Jason Ewanicki
Senior Scientist,
Pfizer – La Jolla, CA