/  Who are we?


      The NMReDATA Initiative is coordinated by Damien Jeannerat (University of Geneva, Swizerland) since 2016. 

      The main communication medium is a mailing list, and SLACK channels are used to exchange on specific topics. The partners of the Initiative are listed below. They showed interest in the NMReDATA Initiative and are susceptible to provide advice on the development of the format or related aspects such as database structure, etc. We also have a mailing list of “followers” of the Initiative but are not listed below.


         Individual members

       Damien JeanneratUniversity of Geneva, Switzerland

   Interest in data processing and methodology developments in small-molecule NMR. Focus on providing simplified very high resolution 2D spectra to facilitate automatic extraction of NMR data. Members of the associate board of Magnetic Resonance in Chemistry

         Julien Wist, University of Valle, Colombia    

   Graduated from the University of Lausanne, Switzerland. Obtained his Ph.D at Geoffrey Bodenhausen's Lab at Ecole Polytechnique Fédérale de Lausanne, Switzerland working on slow dynamics in proteins. Joined the Universidad Nacional de Colombia in Bogotá in 2006 and started there to build an NMR community. Moved to Universidad del Valle in Cali, Colombia in 2010 and works on cheminformatics (www.cheminfo.org) and NMR to help extracting information from complex mixtures. Member of the associate board of Magnetic Resonance in Chemistry.  

        Jean-Marc Nuzillard, Université de Reims-Champagne-Ardenne and Centre National de la Recherche Scientifique, France

   Leader of the "Isolement et Structure" research group at the Institut de Chimie Moléculaire de Reims. Developer of LSD, a Computer-Assisted Structure Elucidation software. Over 160 publications in the fields of natural product chemistry and NMR data acquisition, processing and interpretation.

        Nils Schloerer, IDNMR and University of Cologne, Germany

   NMR facility manager at the Department of Chemistry, University of Cologne. Interested in modern and affordable technologies for academic NMR labs (e.g. fast NMR methods and their application to ‘routine’ NMR) as well as in electronic data and laboratory management. Trying to find ways how to teach chemists to ‘read’ and handle NMR data in an adequate fashion.

        Stefan Kuhn, IDNMR and De Montfort University, Leicester, United Kingdom

   Working on software and standards in chemoinformatics and NMR. Involved in various projects including nmrshiftdb2 and Chemistry Development Kit. Interested in establishing standards for handling and long-term storage of analytical data.

        Mate ErdelyiDepartment of Chemistry - BMC, University of Uppsala, Sweden

   Professor in organic chemistry with interest in NMR spectroscopy, medicinal chemistry, natural product chemistry and physical organic chemistry. Graduated at Semmelweis University, Hungary, (1999) obtained Ph.D. in organic chemistry at Uppsala University, Sweden (2004), following three postdoc projects initiated independent research at the University of Gothenburg (2008) and more recently at the University of Uppsala (2017).

        Pavel Kessler, Bruker

        Fabrice MoriaudBruker

        Manuel PerezMestrelab

  PhD studies at University of Liverpool with Proffesor Ray Abraham on “NMR prediction of Amides and Peptides” and development of the CHARGE NMR prediction software. Worked for Pfizer in the UK in the areas of NMR, Comp Chemistry and PK/PD departments. Internal Awards: Global prize, runner-up Best Medicinal Chemist in 2009. Since 2011, Senior Vice President – Strategy and Business Development EMEA at Mestrelab Research. Member of the Associate Editorial Board at MRC. Published in many different areas: Parallel Synthesis, Synthetic Method Development, NMR, Computational Chemistry and Medicinal Chemistry and is inventor in three patents in the Pain Therapeutic Area.

        Adolfo BotanaJeol

        Christoph SteinbeckUniversity of Jena, Germany

   Professor for Analytical Chemistry, Cheminformatics and Chemometrics at the Friedrich-Schiller-University in Jena, Germany. Was founding editor-in-chief of the Journal of Cheminformatics, director of the Metabolomics Society, chairman of the Computers-Information-Chemistry (CIC) division of the German Chemical Society. Founder of Chemistry Development Kit. Developed structure elucidation softwares Lucy and SENECA.

        Mikhail Elyashberg, Moscow Department of Advanced Chemistry Development Ltd. (ACD/Labs), Canada-Russia

   Mikhail Elyashberg graduated from the Faculty of Physics at the Tomsk University (1959), Russia. Professor, Ph.D. (in Phys.-Math.), Dr. habil. (in Chem.). Untill 2001,  head of Laboratory of molecular spectroscopy (NMR, HRMS, FTIR, Raman, UV-VIS) at All-Russian Institute of Organic Synthesis, Moscow. Since 2001, senior scientist at Moscow Department of ACD/Labs and a leading researcher at Vernadsky Institute of Russian Academy of Science, Moscow.  One of the leading developers of a CASE expert system ACD/Structure Elucidator.

        Dimitris Argyropoulos, ACD/Labs

        Antony Williams, National Center for Computational Toxicology, US Environmental Protection Agency, USA

   Analytical scientist specializing in NMR and later in cheminformatic. Graduated from Liverpool University, UK (BSc. Hons. Chemistry) and the University of London, UK (PhD Chemistry). NMR Technology Leader at Eastman-Kodak for over 5 years before joining ACD/Labs as their NMR Software Product Manager and leaving the company 10 years later as their Chief Science Officer. While at ACD/Lab, worked on analytical data processing, NMR prediction and computer-assisted structure elucidation. He was a founder of the ChemSpider website that was acquired by the Royal Society of Chemistry and now hosts over 50,000 users a day. One of his specific interests was the sharing of spectral data from the site. Involved with the development of the Spectral Game. Published over 160 peer-reviewed publications >25 book chapters and 6 books, many of these NMR related.

        Bozhana Mikhova, Bulgarian Academy of Sciences, Bulgaria

   Associate Professor at the Institute of Organic Chemistry with Centre of Phytochemistry with research interests in the field of small molecule NMR - natural products and synthetic derivatives with potential biological activity. Participated in projects about NMR spectral data collections with ISISBase and SciDex. Member of the Editorial Board of Magnetic Resonance in Chemistry responsible mainly for the papers in section Letter – spectral assignment.

        Craig Butts, University of Bristol, United Kingdom

   Professor of Structural and Mechanistic Chemistry, specialising in the development and application of small molecule NMR spectroscopy with particular interest in the study of 3-dimensional structure using accurate and quantitative NMR methods. Director of Chemical NMR Facilities, responsible for the collection and curation of hundreds of thousands of NMR datasets annually.

        Wolfgang Robien, University of Wien, Austria

   Associate Professor at University of Vienna, author of the CSEARCH" NMR-database. CSEARCH-technology and/or data are already implemented into variousother pieces of software. He is cooperating with Biorad, Bruker, Chemical Abstracts Service, Mestrelab, Modgraph and Wiley.

        Tomas Lebl, University of St Andrews, UK

   Manager of the liquid-state NMR facility at the University of St Andrews since 2004. Managing the walk-up automated NMR service provided by 6 fully automated NMR spectrometers, collaborates as NMR expert on various research projects across the chemical and biological sciences. Co-author of 64 publications (H-index 18, WOS). Expertise in conformational analysis of small molecules, RDC analysis, reaction monitoring, diffusion ordered spectroscopy, etc. Interest in data management of high throughput NMR laboratories and driving force behind the NOMAD project.

        Gregory M. BanikBio-Rad Laboratories, Informatics Division 

   General Manager of the Informatics Division of Bio-Rad Laboratories and creator of its award-winning KnowItAll software for analytical chemistry, overseeing the Division’s Bio-Rad Sadtler spectral databases of NMR, IR, Raman, UV-Vis, and mass spectra and SpectraBase cloud-based spectral repository.  Received a B.A. degree in Chemistry and Computer Science from Grinnell College and M.S. and Ph.D. degrees in organic chemistry from Northwestern University. Previously held management positions at Molecular Simulations Inc. (MSI, now part of BIOVIA/Dassault Systèmes), UMI (now ProQuest), Thomson Reuter's Institute for Scientific Information (ISI, now Clarivate Analytics), and Abbott Laboratories Pharmaceutical Products Division (now AbbVie) as well as a lectureship position at Northwestern University.  A member of the IUPAC Subcommittee on Cheminformatics Data Standards (SCDS), member of the Data Interest Group/Chemistry (DIGChem) and chair of its NMR/spectral repository working group, member of the NMReDATA initiative, member of the Society of Applied Spectroscopy, member of the Coblentz Society, member of the Vidocq Society, member of the American Chemical Society, and former Chair of the American Chemical Society Division of Chemical Information (CINF).


     Software developers

             Cheminfo, www.cheminfo.org

   Open source (MIT license) project developed mainly by Luc Patiny (Ecole Polytéchnique Fédérale de Lausanne, Lausanne, Switzerland) and Julien Wist, (Universidad del Valle en Cali, Colombia). The aim of this project is to bring efficient, research-grade, cheminformatics tools into the browser, thus is written exclusively in javaScript that is natively supported by all browsers. This technology was chosen because it allows to develop tools that can run either on the server or on the client and because it enable the user to access all the power of the system without installing a single package. It will run on all operating systems and is suitable for mobile devices. Cheminfo.org permits to perform complex operations on many different kind of chemical data, such as molecules and spectra, but also includes efficient libraries to work with images (microscopy, petri dishes, etc.). Cheminfo.org showcases the potential of this paradigm shift, from the standard c++ libraries and standalone desktop application to the all in browser. Many demo tools can be found that can inspire others to contribute to the effort.  

           Bio-Rad Laboratories, Informatic Division, www.knowitall.com

   Bio-Rad is a world leader in spectral databases and spectroscopy software. Bio-Rad’s Informatics Division, founded as Sadtler Research Laboratories in Philadelphia in 1874, has the longest history of any spectral database producer. Sadtler created the spectral reference industry in the 1950’s with its print library collections, and after being acquired by Bio-Rad in 1978, launched the first commercial spectral database system for personal computers just two years later. With its award-winning KnowItAll® software and database product line for Microsoft Windows and its SpectraBase™ product line for the web, the Informatics Division has been at the forefront of innovative spectral database and search technology and has amassed the world’s largest collection of spectral reference databases, with over 2.4 million spectra and counting. Bio-Rad is exploring ways to incorporate the NMReDATA format in future versions of its products.

             NOMAD, nomad.wp.st-andrews.ac.uk

   A research data management system that provides fast and secure access to NMR data. NOMAD automatically captures and stores data generated by NMR instruments and provides seamless tools for annotating, sharing and editing the data. Furthermore, NOMAD offers a centralised dashboard for management of 24/7 operating open access scientific laboratories. It has developed over last five years as collaborative project between School of Chemistry and Computer Science. The prototype of the system is implemented in the NMR facility at the University of St Andrews, collating data from 6 NMR instruments, with a user base of around 600 researchers and students from about 35 research groups. One of the current primary objectives of the team is to form a spin-off company  that would allow sharing NOMAD system and NMR data with other NMR labs . The NMReDATA platform seems to fit that purpose very well.

             ACD/Labs, www.acdlabs.com

   ACD/Labs has over two decades of experience boosting the productivity of synthetic and analytical chemistry laboratories worldwide with unique software capabilities to understand and preserve the relationship between chemistry projects and analytical data. ACD/NMR Workbook Suite provides advanced processing and interpretation tools for NMR spectroscopists looking to deliver fast turnarounds on proof-of-structure reports. As part of the ACD/Spectrus Platform, the software radically simplifies workflows and makes the reporting process faster than ever before. ACD/Spectrus Processor can already export .sdf files with spectra information and in the next release, targeted for December 2017, the full NMReDATA format will be supported.

        Mestrelab Research SL http://www.mestrelab.com

   Mestrelab Research SL is a Spanish company specialized in the development of state of the art software applications for handling of analytical chemistry data (NMR, LC/GC/MS). Mestrelab Research SL develops and commercializes Mnova, a World leading integrated software package for processing and advanced analysis of NMR and LC/GC/MS data with multivendor support, Phys Chem predictions and an extensive Worldwide user base. The company’s mission is to develop software solutions which become the universal processing and analysis interface between analytical instrumentation and chemists. Mestrelab will explore best ways to generate the NMReDATA format in future versions of Mnova.

            Bruker

   Bruker’s CMC-se software will generate .sdf including NMReDATA by the end of 2017.

           


     Academic institutions

        IUPAC

   Invitation to the IUPAC/CODATA symposium

        DLCM

   Poster presentation at the DLCM symposium


     Journals


 Magnetic Resonance in ChemistryWiley, UK

   Following the proposition by the Associate board, the Editor in Chief decided to request electronic NMR data and spectra for all structure paper submitted after 2017. Involved in the initiative: 

     Patrick Giraudeau (head of the Associate editorial board), CEISAM, University of Nates, France

     Roberto Gil (co-editor in chief), Carnegie Mellon University, USA

     Gary Martin (co-editor in chief), Merck and co., USA

     Paul Trevorrow (executive journal editor), Wiley, Chichester, UK


Contact: Damien Jeannerat (coordinator) to join the initiative!


Managed by D. Jeannerat, university of Geneva