© 2019  PANIC

Final Program Schedule

SATURDAY, March 2, 2019

Pre-Conference Registration

SUNDAY, March 3, 2019

Registration​

8:00 a.m. - 6:00 p.m. Users' Group Meetings

6:00 p.m.  Welcome Reception

MONDAY, March 4, 2019

 

8:00 a.m.  Coffee

8:30 a.m.  PANIC Co-Chair’s Opening remarks

8:35 a.m.  Session 1:  NMR Applications in Food and Agriculture

Co-chairs:

John Marino, NIST

John Warren, LGC

As we like to say at PANIC, nothing goes better together than good food, good drink and good NMR.   This session highlights the diversity of NMR applications and technologies being used within the food industry to aid product development and provide more effective quality control.  It ranges from novel high field approaches to assess microbial contamination and the sophisticated solid state analysis for the macromolecular structure of plant materials for product development to factory based non-invasive low field approaches to quality control.

8:35 a.m. Chair's Opening Remarks

8:45 a.m.  Matthew P. Augustine, University of California, Davis

“Using Single Sided NMR Relaxometry for Process Control in Real Factory Environments”

 

9:15 a.m.  Ruth E. Stark, CUNY City College of New York

“The Potato Skin:  protective barrier, burdensome industrial waste, useful antioxidant or inspiration for materials design?"

9:45 a.m.  Erwann Hamon, Aerial

“NMR-based multiparametric characterization of foodstuffs:  the pros without the cons of targeted analyses applied to food safety”

10:15 a.m.  Coffee Break and Poster Viewing in the Exhibit Hall

Authors of ODD numbered posters presenting

11:15 a.m.  Session 2:  Pharmaceutical NMR Applications:  Topics in Drug Discovery and Characterization

Chair:

Kelly Sackett, Pfizer

We bring you a Pharma NMR session with topics that highlight diverse applications that span a range of molecular/particle size and phase. These include the lifecycle of drugs from early discovery (fragment based drug design), to how to capitalize when the patent expires (biosimilar characterization). Both SSNMR and LSNMR are represented, with screening of small molecule ligand binding to protein targets, screening for oil droplet size polydispersity using DOSY, as well as screening for small molecule crystal vs co-crystal drug forms. Specific NMR analyses include diffusion, relaxation, heteronuclear 1D, and very fast direct detect 1H MAS. Industry and regulatory perspectives are presented, and analytics are highlighted spanning small molecule to large particle/crystal. The relevance of NMR as a tool to facilitate the development and characterization of diverse drug classes will be highlighted.

11:15 a.m. Chair's Opening Remarks

11:25 a.m.  Paola Di Lello, Genentech

“Discovery and characterization of small molecule fragments that bind and inhibit the Ubiquitin Specific Protease 7 (USP7)”

 

11:55 a.m.  Heather Frericks Schmidt, Pfizer, Inc

“Identifying pharmaceutical salt and cocrystals using 1H solid state NMR”

12:25 p.m.  Sharadrao Patil, FDA

“Use of NMR for Measuring Critical Quality Attributes for Oil-in-Water Emulsion Drug Products”

12:55 p.m.  LUNCH - Sponsorship Available

2:30 p.m.  Announcements – CRO Questionnaire and Introduction of Valid NMR Fellow

 

Frank Delaglio and Torsten Schoenberger

2:45 p.m.  Session 3:  Analysis of Materials by Magnetic Resonance

Co-chairs:

Michael Davis, Chemours

Anuji Abraham, Bristol Myers Squibb

Characterizing materials by NMR can prove challenging due to factors including limited solubility, size, concentration, natural abundance of the nucleus of interest, etc.  For solids analyses are further complicated due to their rigid structure with molecules having fixed orientation with respect to the external magnetic field preventing rapid molecular reorientation, which freely occurs for molecules solution.  In many solid state NMR experiments Magic Angle Spinning (MAS) is able to alleviate the significant line broadening that can dominate solids spectra but strong dipolar couplings, large chemical shift anisotropy, or quadrupolar broadening for nuclei with spin greater than ½ can still dominate.  While these interactions can cause a significant degree of overlap between chemical sites, they also allow rich structural detail to be elucidated regarding the electrochemical environment of a nucleus of interest.  Additionally, enrichment of a sample at key reactive sites can also provide a unique probe of a specific chemistry and allow select interrogation of the sample.  During this session NMR will be utilized to understand material properties demonstrating unique applications to research in industry.

2:45 p.m.  Chairs' Opening Remarks

2:55 p.m.  Randall E. Youngman, Corning Incorporated

 

“NMR and Industrial Glass Research”

 

3:25 p.m.  Sophia Hayes, Washington University

“A new tool for solid-state NMR – a computational platform to predict and display spectra for inorganic solids”

3:55 p.m.  Andreas Brinkmann, National Research Council Canada

 

“Quantitative Solid-State and Solution NMR Applications in Chemical and Nanoscale Metrology”

4:25 p.m.  Masud Monwar, Chevron Phillips Chemical Company

“Role of Deuterium NMR in Solving the Mystery of the Mechanism of Phillips Catalyst”

 

4:55 p.m.  Poster Viewing Reception in the Exhibit Hall

 

Authors of EVEN numbered posters presenting

6:55 p.m. End of Day

TUESDAY, March 5, 2019

 

8:00 a.m.  Coffee

8:30 a.m.  PANIC Co-Chair’s Opening remarks

8:35 a.m.  Session 4:  NMR Applications in the Energy Sector

Chair:

Katherine Wu, Albemarle

Utilization of NMR has been widespread throughout the entire scope of Energy sector, from down-hole oil exploration to energy storage, from online refinery process analysis to probing the structure of Li-ion batteries.  This session will provide a few examples of NMR applications in this wide industrial field and will focus on practical applications of NMR techniques.

8:35 a.m.  Chair's Opening Remarks

8:45 a.m.  Stacey Althaus, Aramco Services Company

“High-Spatial-Resolution NMR Scanner for Reservoir Characterization”

 

9:15 a.m.  Alexej Jerschow, New York University

“Nondestructive Battery Diagnostics with MRI”

9:45 a.m.  Lucas Cerioni, Krohne New Technologies

“Magnetic resonance multiphase flowmeter:  flow characterization in the upstream oil and gas industry”

10:15 a.m.  Coffee Break and Poster Viewing in the Exhibit Hall

Authors of EVEN numbered posters presenting

 

11:15 a.m.  Session 5:  New Tools for Complex Problems

Co-chairs:

Brian Mayer, LLNL

Michael Janicke, LANL

Creative, novel NMR approaches are being developed both to answer challenging scientific questions and to address NMR’s more irksome limitations. This session focuses on the development and practical application of a variety of new techniques including ultra-fast, multi-dimensional methods, new experimental and analytical approaches to complex mixtures, and hyperpolarization for NMR at low and ultralow fields including the Earth’s magnetic field.

 

11:15 a.m.  Chairs' Opening Remarks

11:25 a.m.  Laura Castañar Acedo, University of Manchester

“Simplifying the analysis of mixtures: new NMR methods and software”

 

11:55 a.m.  Patrick Giraudeau, Université de Nantes

 

“Fast quantitative 2D NMR methods for the analysis of complex mixtures at high and medium magnetic field”

 

12:25 p.m.  Meghan Halse, University of York

“Enabling practical applications of low and ultra-low-field NMR via hyperpolarization”

 
 
 

12:55 p.m.  LUNCH - Sponsored by JEOL

"CRAFT for Delta NMR Software:  Time Domain NMR Data Analysis for Practical Applications"

Takanori Komatsu, JEOL

2:30 p.m.  Session 6:  Contract NMR Measurement Services: A Panel Discussion

Chair:

Frank Delaglio, NIST

For the first time, PANIC explores the topic of Contract Research Organizations that provide NMR measurement services, and we'll hear from those who provide NMR measurement services, and those who use them. Services provided by CROs are valuable and varied, covering liquid and solid state NMR, and measurements in GLP and GMP settings. PANIC attendees will have a chance to weigh in on their own experience, priorities, and plans to use CRO measurement services for practical problem solving.

 

CRO Panelists:

Ruth Steele, Johnson and Johnson

Alan Gibbs, Johnson and Johnson

Ted Turner, Spectral Data Services

Khalid Thakur, Chemtos

3:30 p.m.  Session 7:  Monitoring Manufacturing Processes with NMR

Chair:

Carlos Amezcua, Baxter Healthcare

Process analytical technologies (PATs) are widely utilized for monitoring and controlling a variety of chemical and pharmaceutical manufacturing processes. Although NMR spectroscopy provides a wealth of chemical information, its implementation as a PAT has lagged when compared to optical and other spectroscopies. NMR is faced by some inherent challenges like low sensitivity, instrument portability, automation, integration with other systems, etc. This session will address ongoing progress towards overcoming NMR’s inherent challenges and will highlight implementation examples.

3:30 p.m.  Chair's Opening Remarks

3:40 p.m.  Michael Maiwald, Bundesanstalt für Materialforschung und prüfung (BAM)

 

“How Online NMR Spectroscopy Accelerates Chemical Process Development and Manufacturing – From Automated Spectral Analysis to Integrated NMR Micro Reactors”

4:10 p.m.  Raphael Kircher, Technical University of Kaiserslautern

 

“Towards Improved Process Monitoring by Overhauser DNP”

4:40 p.m.  Mark Milton, Takeda Pharmaceuticals

“NMR and Mass Spectroscopy go mobile:  Using NMR and MS as Process Analytical Technologies at the fume hood”

5:10 p.m.  Poster Viewing Reception in the Exhibit Hall

Authors of ODD numbered posters presenting

 

7:10 p.m.  End of Day

WEDNESDAY, March 6, 2019

 

8:00 a.m.  Coffee

8:30 a.m.  PANIC Co-Chair’s Opening remarks

8:35 a.m.  Session 8:  Healthier Living Through NMR

Co-chairs:

Jim DeFelippis, Dow Chemical Company

Molly Pelon Bohlen, PANIC

This session will feature practical applications of NMR in the healthcare industry.  These talks will range from analyzing blood plasma from breast cancer patients to help determine treatment response, to the development of NIST traceable MRI phantoms to more accurately distinguish healthy from diseased tissues. Finally, the use of a table top spectrometer will be presented as a diagnostic screening tool for early detection of diabetes and cardiovascular problems. 

 

8:35 a.m.  Chairs' Opening Remarks

8:45 a.m.  Elizabeth O’Day, Olaris Therapeutics, Inc.

“NMR metabolite resonance signature predicts ER+/HER2 metastatic breast cancer patient response to CDK4/6 inhibitors”

9:15 a.m.  Karl Stupic, NIST

 

“Establishing SI-traceable NMR Relaxometry for use in Quantitative MRI Biomarker Validation”

 

9:45 a.m.  Vipulkumar Patel, Texas Tech University Health Sciences Center

“Fingertip assessment of cardiometabolic health using compact NMR”

10:15 a.m.  Poster awards and Spectrum Contest Award Winners

John Marino, John Cort and Michael Davis

 

10:45 a.m.  Coffee Break and Poster Viewing in the Exhibit Hall

Authors of EVEN and ODD Posters presenting

11:45 a.m.  Session 9:  Using NMR to Help the Environment

Chair: 

Sonia M. Cabral de Menezes, Petrobras R&D Center

The rise of atmospheric carbon dioxide concentration to the currently above 400ppm associated to global warming have prompted researchers to develop new technologies for capturing CO2 from several emission sources. Mechanochemical synthesis adheres to many of the Twelve Principles of Green Chemistry as it contributes greatly to reduce the negative environmental impact associated with several chemical reactions and synthesis. The “Using NMR to Help the Environment” session at PANIC 2019 will cover those two main subjects showing the efforts of the technique towards a sustainable world.

11:45 a.m.  Chair's Opening Remarks

11:55 a.m.  Marta Corvo, New University of Lisbon

“Tailoring ionic liquid materials for CO2 capture:  A rational contribution from NMR”

 

12:25 p.m.  Robert Schurko, University of Windsor

“New pathways in green chemistry: What can solid-state NMR spectroscopy tell us about mechanochemistry?”

12:55 p.m.  Lunch Break - On Your Own

 

2:30 p.m.  Session 10:  NMR for National Security and Forensics

Co-chairs:

John Cort, PNNL

John Warren, LGC

 

2:30 p.m.  Chairs' Opening Remarks

2:40 p.m.  Robert F. Williams, Los Alamos National Laboratory

“Nuclear Magnetic Resonance at Low to Ultra-Low Magnetic Fields for Signature Detection of Chemical Warfare Agents and Emerging Threat Materials”

 

3:10 p.m.  Yanita Yankova, Eurofins Forensic Services

“Forensic analysis of petrol by high field NMR”

3:40 p.m.  Herman Cho, Pacific Northwest National Laboratory

"Nuclear Magnetic Resonance Spectroscopy of Radioactive Solids and Liquids: Methods and Applications"

4:10 p.m.  Quick Break

 

4:25 p.m.  Session 11:  Spectacular qNMR Applications

Chair: 

Torsten Schoenberger, Bundeskriminalamt

Quantitative methods have become one of the most important NMR applications in industry in recent years. In the meantime, there is a good consensus among the community on the basic requirements and possibilities of qNMR, to which the discussions at the recent PANIC conferences have contributed.

The session this year concentrates on applications of qNMR with extraordinary evaluation methods and nuclei. We will see that qNMR has many more possibilities to offer outside the beaten track.

 

4:25 p.m.  Chair's Opening Remarks

 

4:35 p.m.  G. Joseph Ray, Baxter Healthcare

“Quantitative NMR for Measurement of Sodium in Solutions”

 

5:05 p.m.  Elina Zailer, Spectral Service, AG

“NMR as a powerful alternative for complexometric titration to analyze metal ions qualitatively and quantitatively”

5:35 p.m. Ken Skidmore, Genentech

“A Practical Application of CRAFT Processing for the Quantitation of Trace Impurities in Biologics-Based Drugs”

6:05 p.m.  PANIC Co-Chair’s Closing remarks

6:15 p.m.  End of PANIC 2019

THURSDAY, March 7, 2019

VALIDATION WORKSHOP

8:15 a.m.  Coffee is served

8:30 a.m.  Welcome – Opening Statements

Torsten Schönberger (BKA) & Michael Maiwald (BAM)

8:50 a.m.  Ian Clegg, Bruker Biospin Inc. 

 

“Quality by Design (QbD) principles applied to NMR methods”

9:10 a.m. Carlos Amezcua, Baxter International Inc.

“Validation of Software”

9:30 a.m. Tucker Rubino, Mettler-Toledo GmbH

 

“Good Weighing Practice (GWP) for accurate qNMR sample preparation”

9:50 a.m. Break

10:10 a.m.  Workshop Session #1: Design of Analytical Procedures

 (A) Establish an Analytical Target Profile (ATP)

Session Leader: José G. Napolitano, AbbVie

 (B) Identify the Critical Quality Attributes of qNMR

Session Leader: Dan Sorensen, Eurofins Alphora

 (C) Plan the Analytical Instrument Qualification

Session Leader: Christoph Freudenberger, Bruker Biospin Inc.

11:40 a.m.  Kristie Adams, Steelyard Analytics

“ValidNMR Website and Wiki”

12:00 p.m.  Lunch

1:00 p.m.  Cailean Clarkson, LGC

"Tackling ‘dark’ uncertainty in SI traceable qNMR analysis of peptides and glycans” 

1:20 p.m. Workshop Session #2: Verification of Analytical Procedures

(D) Plan the Analytical Control Strategy and Verification

Session Leader: Torsten Schönberger, BKA

(E) Experimental Factors to Consider for Generation of a qNMR Method Validation Protocol 

Session Leader: Joe Ray, Baxter International Inc.

(F) Use of Statistical Tools for Evaluation of Measurement Uncertainty

Session Leader: Michael Maiwald, BAM

2:50 p.m.  Open Forum – Q&A, Discussions ValidNMR committee members

3:15 p.m. The Workshop Adjourns – Closing Statements

 

Torsten Schönberger (BKA) & Michael Maiwald (BAM)

3:30 p.m.  ValidNMR Business Meeting

 

ValidNMR committee members (open to observers and interested parties)

5:30 p.m.  ValidNMR Business Meeting Adjourns