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첫째날에는 유저 미팅이 개최될 예정입니다. 상세 정보는 추후 공지하겠습니다.


2월 20일(월)


4:30 pm Pre-Conference Registration Open


5:30 Welcome Reception in the Exhibit Hall with Poster Viewing


6:45 End of Day


2월 21일(화)


8:15 am Registration & Morning Coffee


8:45 Chairs' Welcome
Gonzalo Hernandez, Vis Magnetica NMR Consulting
Kristie M. Adams, Dupont


8:50 Chairperson's Remarks
Torsten Schoenberger, Bundeskriminalamt


9:00 Interactive Datahub to Facilitate Identification of Emerging Synthetic Drugs (ESDs)
Aaron Urbas, Ph.D., NIST
A growing portion of the forensic laboratory's workload is the identification of newly emerging synthetic drugs (ESDs) presented as exhibit materials after seizure events. A pressing need exists for the rapid characterization of ESD products to facilitate the casework of the drug chemistry laboratory and ultimately promote timely law enforcement actions. To help address this, NIST, in partnership with forensic laboratory partners, is developing a collaborative datahub that will serve as a real-time data curation and data dissemination exchange for NMR spectral data (and potentially other techniques) and associated metadata of ESDs.


9:30 The Increasing Need for Structure Elucidation Experts in Forensic Drug Analysis
Charlotte Corbett, Ph.D., DEA
Forensic drug laboratories are overwhelmed by the quantity and variance of novel psychoactive substances (NPS). The limited availability of reference spectra means that many NPS require structure elucidation. Structure elucidation experts are not common in the forensic drug community, but increasingly necessary as elucidations can be complex when dealing with diastereotopic protons, amide rotamers, and acidic salts. Being able to share information regarding NPS would reduce the number of items requiring elucidation. Obtaining reference material for every NPS is time-consuming and financially prohibitive, so peer reviewed reference spectra could expedite identification to greater aid prosecution and intelligence gathering. The forensic drug community is in need of a system to share raw spectral data for timely dissemination as well as a peer review framework for validation.


10:00 Application of NMR Methods for the Resolution of Forensic Cases at the Swedish National Forensic Center
Simon Dunne, Professor, Swedish National Forensic Center
NMR has become an indispensible tool in modern forensic laboratories. Whilst structural elucidations of new psychoactive substances account for the majority of NMR analyses at the Swedish National Forensic Center, NMR is used routinely for the study of thermally labile compounds, narcotics and doping substance profiling,
purity determinations, stereochemical determinations and the analysis of complex matrices and mixtures unsuitable for chromatographic analysis. This presentation will address applications of both simple and advanced NMR methods to forensic cases where NMR evidence has played a pivotal role in the resolution of
these cases.


10:30 Coffee Break in the Exhibit Hall with Poster Viewing



11:20 Chairpersons' Remarks
Jim DeFelippis, The Dow Chemical CompanyMichael C. Davis, Bridgestone Americas Center for Research and Technology


11:30 The Versatility of Liquid State NMR Spectroscopy in Polymer Chemistry and Engineering: An Industrial Perspective
Ard Kolkman, Ph.D., DSM
Liquid state NMR spectroscopy is used to study the chemical composition of polymers, intermediates and starting products. Three topics will be addressed during my presentation: i) Applications of 1H, 13C, 31P and 15N NMR to provide chemical and kinetic insights (e.g. endgroups, branching, sequence analysis, etc.) in polymeric materials and processes, ii) Off-line hyphenation of NMR to a micro-reactor TGA/DSC set-up was developed to provide chemical information on direct solid state polycondensation of semi-aromatic nylon salts, and iii) Application of 2D and 3D DOSY NMR to study complex (polymer) based matrices. 


12:00 pm 2D Quantitative NMR for Large Molecules
Patricia Sepulcri, Ph.D., Sanofi Pasteur Marcy L'Etoile
Quantitative 2D NMR is a powerful analytical tool widely used to determine the concentration of analytes in complex mixtures. Due to the site-specific response of the 2D NMR signal, the determination of absolute concentrations requires the use of a calibration or standard addition approach, where the analyte acts as its own reference. This last approach is well-suited for the quantitation of a small molecule or a middle-size polymer (~ 8-9 kDa), but leads to unexpected non-linear results for a high molecular weight molecule such as polysaccharide (~ hundreds of kDa). The presentation will report the different 2D sequences evaluated, their performance and the selected strategy to obtain accurate results on a large molecular weight molecule. We'll also see the strategy compatibility with fast 2D acquisition techniques. 


 12:30 Field-Cycling NMR Relaxometry as a Versatile Tool of Molecular Rheology
Ernst Roessler, Professor, University of Bayreuth
Field-cycling NMR has made strong progress in recent years covering now a frequency range of 100 Hz - 40 MHz. Measuring a large temperature range and exploiting frequency-temperature superposition (as done in rheology) master curves are constructed which cover more than 10 decades in frequency. From a comparison with rheological studies FC NMR emerges as method of molecular rheology. This is demonstrated for polymers, rubbers and dendrimers for which all rheological changes are reflected in the FC spectra, too. This will allow, e.g., to control polymer melt processing in industry. 


Sponsored by
 1:00 Luncheon Presentation to be Announced


 --1:45 Session Break


2:30 Introduction to Friday's Validation Workshop
Torsten Schoenberger, Bundeskriminalamt



2:45 Chairpersons' Remarks
John Marino, NIST
Carlos Amezcua, Baxter Healthcare Corporation


2:55 High-Throughput Analysis of Antibiotics Using Capillary Stop Flow NMR
David Keire, Ph.D., U.S. FDA
High doses of antibiotics and the long course of treatment are often prescribed for bacterial infections and the potential exists for poor patient outcomes if the quality of drug is not as specified. Currently, the key release tests for the variety of structurally complex antibiotics are different HPLC methods. Generally, HPLC works well for purity analysis but lacks sensitivity to differences in structure which can alter drug potency. By contrast, stop flow-nuclear magnetic resonance (NMR) screening could be used as a universal detector to verify antibiotic content, drug identity and purity. In addition, with automation, all of these characteristics can be assessed in one spectrum, acquired in a few minutes each, without unique standards. 


3:25 Overcoming Challenges with Identification of Ingredients for Counterfeit Drug Investigations
Charles Pathirana, Ph.D., Bristol-Myers Squibb
Counterfeit drug products are a real and increasing threat to both the consumer and the pharmaceutical industry which spends an enormous effort in bringing efficacious and safe drugs to the public. Counterfeit drugs in the market are on the rise. The pharmaceutical industry actively monitors the global market for counterfeit products, and when material suspected to be counterfeit is discovered, identification of the active and non-active ingredients within the product become part of the investigative process. NMR has been used as a fast and convenient method for the identification and also quantitation of the organic components.


3:55 Water Proton NMR for Noninvasive Pharmaceutical Analysis
Bruce Yu, Professor, University of Maryland
Water is by far the dominant component of a pharmaceutical solution. As the solvent, water has extensive interactions with the drug and the excipients. Hence abnormalities of a drug product could be reflected in the water proton NMR signal. This forms the basis of using the 1H2O signal for noninvasive analysis of pharmaceutical solutions with desktop NMR spectrometers. Examples of using the 1H2O signal to quantify protein concentration, protein aggregation, surfactant micellization, dendrimer folding and nanoparticle formulation will be presented.


4:25 Multi-Attribute Determination Using NMR to Ensure Success
Michael Jones, Ph.D., Pfizer
This talk will focus on utilizing NMR to quantify quality attributes (QA) of polysaccharides used in vaccines. By utilizing NMR, these QAs can be determined with one experiment where currently over six labor intensive methods are required. Many of the traditional methods used for these measurements indirectly measure the QA with complicated wet chemistry and chromatography. The NMR provides a great time savings and potentially more accurate results.


4:55 Light Reception in the Exhibit Hall with Poster Viewing


5:45 Transition to Pavilion


6:00 Coastal Grill Out Party


9:00 End of Day 



2월 22일(수)

8:15 am Morning Coffee


8:45 Chairs' Welcome
Gonzalo Hernandez, Vis Magnetica NMR Consulting
Kristie M. Adams, Dupont


구조 규명과 복합 혼합물

8:50 Chairperson's Remarks
David Cistola, M.D., Ph.D., Texas Tech Health Sciences Center El Paso


9:00 CLIP-COSY: Rapid Acquisition of COSY-Type Correlation Spectra with In-Phase Signal Character
Lukas Kaltschnee, Ph.D., NIH
A single-scan COSY-type experiment is presented which features absorptive in-phase character for all signals. The benefit from this favourable lineshape is manifold: It can be acquired with a minimum number of t1-increments without introducing signal losses through insufficient resolution, it shows high signal intensities even for signals broadened by exchange and it can be combined with modern pure shift techniques in both spectral dimensions. With the rapid acquisition possible, it is a promising tool for routine NMR, which retains the highly discriminative character of a full absorption-mode 2D experiment. 

9:30 Marine Natural Products as a Challenge for an NMR-Based Structure Elucidation
Matthias Köck, Ph.D., Alfred-Wegener Institute
Secondary metabolites from marine organisms are known to be structurally complex molecules and therefore represent a major challenge for the structure elucidation by NMR spectroscopy. On one side is the constitutional assignment with a focus on C, C correlations and on the other side is the configurational analysis with a focus on a simultaneous assignment of all unknown stereogenic centers. A comprehensive overview of the past, the present and the future will be given.


10:00 The NIST Metabolomics Data Quality Initiative: qMet
Dan Bearden, Ph.D., NIST
Striving for data comparability in metabolomics studies is essential for the furtherance of the field. Many aspects for comparability need to be evaluated, including protocols, reference materials and data analytics. This will be a report on a pilot study and subsequent public intercomparison exercises.


10:30 Coffee Break in the Exhibit Hall with Poster Viewing


석유와 석유화학제품

11:20 Chairpersons' Remarks
Sonia Maria Menezes, Petrobras Brazil
Katherine Wu, Albemarle Corporation


11:30 NMR Spectroscopy and Calculus of the Average Molecular Parameters of Crude Oils and Fractions
Juan Carlos Poveda Jaramillo, Professor, Universidad Industrial de Santander
NMR spectroscopy is a powerful analytical technique for the analysis and understanding of chemical structures from light to heavy molecules and also to the study of molecular dynamics under controlled temperature. Relaxometry and diffusional experiments can also contribute to those studies. With this in mind, crude oils, and its fractions (light, medium, and heavy) are always a big challenge to any analytical technique. Samples of crude oils are composed by thousands of components turning impossible-to-get structural information of all individual compounds. NMR can contribute to understand composition and changes into a particular refining process when samples are analyzed using average molecular parameters (AMPs). The calculus of AMP uses analytical data from elemental analysis and average molecular weight in combination with 1H- and 13C-NMR to obtain quantitative information about sample molecular composition. The first approach to the calculus of AMPs was proposed by Williams in 1958 using 1H-NMR. Other approaches have been reported by a wide number of researchers, such as Brown and Ladner, Rongbao, Poveda and others. In this talk we discuss how NMR experiments should be acquired to obtain reliable data. Further, how to obtain different AMPs to help the understanding of changes in the average molecular structure of different crude oils fractions and also possible changes when a fraction is submitted to different refining processes. Finally, we present some applications of NMR and AMPs to predict physicochemical properties, track molecular changes, and propose hypothetical molecular models.


12:00 pm Supporting Development of New Refining Technologies Using Simple and Quick NMR Methodologies
Ajit Pradhan, Ph.D., Chevron Energy Technology Company
During development of new refining technologies, effectiveness of upgrading during catalyst or process optimization could be monitored by measurement of compositional changes from feed to product. We used simple and quick NMR methodologies, together with chemometrics whenever necessary, to unravel the chemical reactions that occur in the catalytic processing of complex petroleum mixtures. In this presentation, we will use three examples to demonstrate how NMR Spectroscopy could be used to help catalytic process approach "molecular tailoring" where feedstock molecules are converted into new compounds designed to meet the requirements of specific products.


12:30 Research and Development in Porous Media NMR with Applications for the Oil Industry
Tito J. Bonagamba, Professor, Universidade de Sao Paulo
NMR has become an important tool for the study of fluid dynamics in porous media, mainly for the Oil Industry, one of the most important segments of the Brazilian and World economies. Therefore, a team of researchers from S&atildeo Carlos Institute of Physics - University of S&atildeo Paulo and Petrobras Research Center (Cenpes) has initiated collaboration in order to develop a new NMR spectrometer, which is both easy to use and versatile for the implementation of new experiments. Two components of this spectrometer, the NMR console and permanent magnet, were purchased from Tecmag. The main objectives of this project are (i) the design and construction of probes for the study of fluids confined within rocks under normal and reservoir conditions; (ii) the proposition of pulse sequences for understanding the migration of fluid molecules in porous media; (iii) the preparation of synthetic porous media and (iv) the simulation of NMR data coming from molecules migrating through porous media previously defined by 3D X-ray microtomographic images. The main results associated with these objectives will be presented.

1:00 Luncheon Presentation (Sponsorship Opportunity Available) or Enjoy Lunch on Your Own


식품과 농업

2:30 Chairperson's Remarks
Adriana Carvalho de Souza, DSM Biotechnology Center


2:40 Rapid and Quantitative Assessment of Early Lipid Oxidation in Food Emulsions During Shelf-Life by Nuclear Magnetic Resonance
Donny Merkx, Unilever
Lipid oxidation is one of the most important reasons for the compromised shelf life of food emulsions. Lipid oxidation is based on two mechanisms. The first one is primary oxidation, a radical-based hydroperoxidation reaction, followed by secondary oxidation, which is degradation of these hydroperoxides into smaller, typically volatile, molecules. Understanding of the underlying oxidative reaction mechanisms will enable rational design of product formulation and processing routes for oxidation-stable food products. Currently, a major bottleneck is the quantitative assessment of hydroperoxides with high molecular specificity at the early stages of oxidation. We used the unbiased and quantitative nature of 1H-NMR to detect fatty-acid specific hydroperoxides in food emulsions. A straightforward and reproducible extraction procedure for preparing NMR-samples was implemented. Hydroperoxide concentrations at early stages of the oxidation process are very low and therefore hard to detect against the abundant background of aliphatic non-oxidized lipid-signals. Hence, band-selective 1H-pulse sequences were used to quantify hydroperoxide levels in these systems. Oleic, linoleic and α-linolenic hydroperoxides were quantified at Wheeler-POV levels < 0.5 mmol/kg. Quantitative assessment of lipid hydroperoxides during shelf-life of food emulsions revealed time- and compostion dependent mechanistic differences.


3:10 Investigation of Egg Yolk Lipids with NMR
Svenja Ackermann, Chemical and Veterinary Investigation Office, CVUA Karlsruhe
Egg yolk fat is a mixture of different lipid classes where phospholipids are present up to 30%. In general, phospholipids and other fat constituents can be influenced by feeding. Hence, in this study the lipids of egg yolk from different rearing systems, focused on phospholipids are investigated and characterised by 1H and 31P NMR.


3:40 Several NMR Applications for the Analysis of Foods and Dietary Supplements
Clark Ridge, Ph.D., U.S. FDA
Food analysis by NMR can take many forms. A few selected applications will be presented here. First, two examples of quantitative NMR (qNMR) will be presented followed by a comparison of two methods of derivatizing samples. A discussion of how these methods fit in the NMR spectroscopist's toolbox will conclude the presentation.
Carbon-13-detected qNMR (13C-qNMR) is mainly useful because of the high intrinsic resolution of the carbon spectrum. This is usually more than balanced by the rather large disadvantages that come with carbon detection: mainly the very low sensitivity when compared to proton detected experiments. Also, the required times for full relaxation in qNMR are longer due to the (typically) longer relaxation times for carbon spins. These drawbacks are usually sufficient to set aside 13C-qNMR, but there are several complex samples where the increased resolution is worth the trouble. One of these cases is fish oil. Fish oil supplements usually label their DHA and EPA omega-3 fatty acid content. It can be difficult to confirm the amount of these by 1H NMR but 13C-qNMR has the resolution to make this possible in most supplements. To this end an NMR procedure to determine the amount of EPA and DHA in commercial fish oil supplements was developed and tested on several separate NMR instruments and by two separate labs. Efforts to determine the best sample preparation and experimental conditions will be described. A comparison to the results of the standard GC method will also be presented.

Glucosinolates are a class of secondary metabolites found in a variety of vegetables and included in some herbal or dietary supplements. The purity of the isolates as determined by a standard LC method was compared to the results of a 1H-qNMR method. Large discrepancies were found raising questions about the stated purity of commercially available standards of these molecules. A discussion of these differences and situations where NMR may be better suited to determine purities will be discussed.

One of the main advantages of NMR is the relatively simple (and fundamentally nondestructive) samples preparation used in most experiments. However, there are some situations where the resolution or sensitivity of a regular, unreacted sample is not sufficient. In some cases, derivatizing the sample with an isotopically labeled reagent (iso-tagging) can help increase sensitivity and/or resolution. The increase in sensitivity and resolution can then be used for structural characterization or quantification. A comparison of the effectiveness of acetylation with a 13 C label and phosphitylation with a 31 P label on a common sweetener molecule will be presented.


4:10 Refreshment Break in the Exhibit Hall with Poster Viewing


식물 생산/문제 해결

5:05 Chairperson's Remarks
J. Andrew Surface, PPG Industries, Inc.


5:15 NMR Spectroscopy as a Tool for Process Development and Optimization
Erik von Harbou, Professor, University of Kaiserslautern
We apply NMR spectroscopy to study complex multiphase chemical processes such as reactive absorption and reactive chromatography. Our investigations cover the identification and elucidation of reaction intermediates and side products as well as the application of quantitative online NMR spectroscopy in order to gain insights into the occurring equilibria, mass transfer processes, and reactions. Based on these results, models are developed to reliably describe both the physico-chemical properties of the chemical system and process-related phenomena such as mass transfer. These process models are a prerequisite for reliable process development, scale-up, and optimization.


5:45 Plant Support Using NMR
Sarah Mattler, Ph.D., Exxon Mobil Chemical Company
There are many ways that NMR is used in industry for supporting manufacturing plants. Several of the ways that NMR supports manufacturing plants is during start-up of a new plant, calibration of other instruments that are used for quality control, and sample and or reactor contamination issues. A cryoprobe can be used in all these cases to ensure reliable, reproducible, and faster results. Examples of the many ways that NMR is used for plant support will be discussed.


6:15 Compact NMR Spectroscopy for Sustainable and Flexible Production of High Quality Chemical Products
Simon Kern, BAM
The main development goal of process industries is to advance the continuous production of high-value products that meet high-quality demands in flexible intensified continuous plants by introducing novel online sensing equipment and closed-loop control (CONSENS - integrated control and sensing - is funded from the European Union's Horizon 2020 research and innovation program). Therefore, we present the field integration of a benchtop NMR instrument into a modular production environment, focusing on suitable equipment for operation in hazardous areas with risk of explosive atmospheres. We investigated a pharmaceutical reaction step in order to describe challenges for the experimental design, the evaluation of complex NMR spectra and demonstrate automated data analysis tools.

6:45 Networking Reception in the Exhibit Hall with Poster Viewing


7:45 End of Day 


2월 23일(목)

8:15 am Morning Coffee


8:45 Chairs' Welcome
Gonzalo Hernandez, Vis Magnetica NMR Consulting
Kristie M. Adams, Dupont


고체/동적 핵 분극화(DNP)

8:50 Chairperson's Remarks
Michael C. Davis, Bridgestone Americas Center for Research and Technology


9:00 From Traditional Small Molecules to Novel Liquid Crystal Formulations in Drug Development: A Solid-State NMR Journey
Anuji Abraham, Ph.D., Bristol-Myers Squibb
The journey and exploration of solid-state nuclear magnetic resonance spectroscopy (ssNMR) in understanding complex materials are still ongoing and the good news is that pharmaceutical companies are more routinely using under-utilized ssNMR methodologies to understand novel molecules and formulations in small, milla and macromolecules. Deuterium static NMR together with proton magic-angle spinning (MAS) and diffusion nuclear magnetic resonance (NMR) experiments were used to explore lipid-based liquid crystals, which are extended release pharmaceutical formulations,
demonstrating them as efficient tools to fundamentally understand the phases and their behavior.


9:30 Dynamic Nuclear Polarization (DNP) Enhanced Solid-State NMR Investigations of Pharmaceuticals
Yongchao Su, Ph.D., Merck Research Laboratories
Solid phase characterizations of drug substances and products are critical in pharmaceutical research and development. For its indispensable capability of characterizing non-crystalline and insoluble compounds in a quantitative and invasive manner, solid-state NMR spectroscopy (ssNMR) has become a robust technique in pharmaceutical analysis. However, the complicated composition in multi-component formulations results in undesired background noises and difficulties of low intensity for ssNMR analysis. It becomes extremely challenging when it comes to low natural abundance for spins of interest and low drug loading. Dynamic nuclear polarization (DNP) enhanced ssNMR has shown its capability to overcome the low-sensitivity challenge in mostly protein studies. In our study, we utilize DNP-enhanced ssNMR to characterize formulation dispersions, as the first case applying this revolutionary technique during the process of drug development in pharmaceutical industry.


10:00 Structural Investigation of Organic Materials by Solid-State Dynamic Nuclear Polarization Nuclear Magnetic Resonance Spectroscopy
Stephane Viel, Professor, Aix-Marseille University
Solid-state nuclear magnetic resonance (ssNMR) is a versatile and non-destructive technique that provides high-resolution molecular structural information on a large variety of materials. Contrary to scattering techniques, ssNMR can access supramolecular structural information without the need of long-range translational order. The Achilles' heel of NMR, however, remains its low sensitivity, which precludes analysis of structural details that are intrinsically associated with NMR signals of low intensity. One of the most promising methods for boosting the ssNMR sensitivity is dynamic nuclear polarization (DNP), which enhances nuclear magnetization through the microwave-driven transfer of electron spin polarization to nuclei via exogenous paramagnetic centers. This communication will describe recent advances in the field of DNP ssNMR for the characterization of materials in the solid-state by focusing on organic materials, including synthetic polymers and pharmaceutical compounds.


10:30 Coffee Break in the Exhibit Hall with Poster Viewing


저전계/벤치톱 기술

11:30 Chairperson's Remarks
Kathleen Farley, Pfizer, Inc.


11:40 Nondestructive Materials Testing and Reaction Monitoring with Compact NMR Instruments
Bernhard Blümich, Professor, RWTH Aachen University
A compact NMR relaxometer has been used to characterize thermo-oxdative and solvent-induced aging of PE samples, and a mobile unilateral relaxometer has been found to be capable of non-destructively quantifying the crumb-rubber content in asphalt. Bench-top NMR spectroscopy has been explored in a variety of chemical reactions to follow the reaction kinetics and for quality control of raw rubber.


12:10 pm Advanced Methods in TD-NMR Relaxometry: Applications in Agriculture and Food Products
Luiz Colnago, Ph.D., EMBRAPA Instrumentacao
Time domain NMR (TD-NMR) has been used in food industry for more than 50 years. Despite its recognized success in the QC/QA, it has not been widely used as a non-destructive, non-contact inline industrial sensor. In this talk I will present the recent advances of TD-NMR in food science and technology, including the analysis of packaged products.


12:40 19F and 1H TD-NMR Prospective Applications in Quantitation and Qualitative Analysis for Small and Large Molecule Pharmaceutics
Maria Victoria Silva Elipe, Ph.D., Amgen
In the pharmaceutical industry, well-characterized drug substances and drug products are critical to determine their quality attributes associated with their performance perspective in the clinic. Many assays have been established over the years to characterize active small and large molecule pharmaceutics in their individual forms and as formulated drugs. With new or improved technology, new assays can provide the same information easier and faster than traditional methods. In recent years, there has been an increasing interest on the application of low field NMR instruments due to lower costs, easy maintenance, and simple use. Their small footprint and simplicity of their operations make them ideal process analytical technology (PAT) tools to be used by non-NMR experts. Low field NMR instruments can analyze materials as pure or as part of complex sample mixtures to measure bulk properties such as drug content in drug products and others based on their relaxation behavior in the time domain. We have demonstrated that 19F TD-NMR is ideal to quantitate the drug content of fluorinated drugs in their drug product forms. The focus of the presentation is the application of low field TD-NMR to measure bulk chemical/physical properties of small molecules as active pharmaceutical ingredients and as formulated drugs based on relaxometry with a 23 MHz MCQ Oxford instrument. In addition, we are exploring the behavior of active large molecule pharmaceutical drug products through relaxometry. In our laboratories, we are evaluating this instrument for prospective applications in quantitation and qualitative analysis of small and large molecule pharmaceutics.


1:10 Luncheon Presentation (Sponsorship Opportunity Available) or Enjoy Lunch on Your Own

1:55 Session Break

2:40 Poster Awards & Spectrum Contest Winners Announced
Poster awards provided by MRC/Wiley


데이터 처리 툴 및 분석 툴

2:55 Chairperson's Remarks
Kristie M. Adams, Dupont


3:05 Non-Uniform Sampling for All: More Spectral Quality, Less Measurement Time
Frank Delaglio, Ph.D., IBBR, NIST
Non-Uniform Sampling (NUS) is a measurement approach where increments of an NMR experiment are skipped during acquisition, ultimately making it possible to achieve better resolution or signal to noise with a given amount of measurement time. NUS is already familiar in biomolecular NMR, and can benefit other types of NMR as well. For example, NUS techniques are robust enough such that measurement time for routine "walk up" two-dimensional NMR spectra of small molecules can be reduced by a factor of two with no special effort, and greater improvements are possible for higher-dimensional spectra. The methods used to reconstruct NUS spectra can also be applied to conventional spectra, as an alternative to numerical resolution enhancement methods such as Linear Prediction. We review the concepts behind NUS, and present examples of interest for drug discovery and manufacturing, including applications for small molecules and for practical two-dimensional 1H/13C spectral fingerprinting of monoclonal antibody therapeutics at natural isotopic abundance.


3:35 NMR Mixture Analysis Using Machine Learning
Paul Coote, Ph.D., Harvard Medical School
Analyzing an NMR spectrum of a mixture to quantify the relative contribution of different ingredients (that each have their own spectral fingerprint) is required in NMR fragment screening and metabolomics. Automated decomposition is surprisingly difficult, due to peak shifts, minor lineshape changes, and different artifacts and conditions between library fingerprints and mixture spectra. We report on our use of machine learning techniques to decompose a mixture spectrum into to several additive components, each of which matches the fingerprint of a particular ingredient. We pass each mixture spectrum through a feature extractor to calculate various signal properties and correlations, and some spectra have been manually assigned. A neural network was trained to replicate these manual assignments using the features, and then applied successfully to new data.


4:05 Using R to Make Sense of NMR Datasets
Bryan Hanson, Professor, DePauw University
R is a free, cross-platform software environment for statistical computing and graphics. There is a large user base and a robust package distribution infrastructure.  I'll discuss some of the pros and cons for using R, and describe how the ecosystem works. Then I will demonstrate the use of the R package ChemoSpec for common chemometric tasks using an NMR dataset typical of sample quality control, including tasks such as data cleaning and summary, PCA, and HCA.  The demonstration will be presented in the context of "reproducible research" by interactively running a script that reads in the data, analyzes it and writes a report automatically.  We'll use the report, in the form of a web page, to discuss a typical chemometrics workflow and ways it can be customized to particular needs. All the data and the analysis script will be available for anyone to download, study and execute should they care to do so.


4:35 Discussion


4:55 End of PANIC 2017

Plan to attend the Validation Workshop on Friday. See the Validation Workshop tab for additional information.

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