Workshop welcome and coffee – 15 min

                                         Guided tour BAM NMR labs – 45 min
                                                 400 + 600 MHz qNMR Labs (D. Pfeifer)
                                                 500 MHz Reaction Monitoring Labs (K. Meyer)

                                         Workshop I: Automated Data Preparation and Spectral Modeling (S. Kern, K.
                                         Meyer, M. Maiwald) – 60 min

                                         Workshop II: High-Precision qNMR Measurements by a Double Integration
                                         Procedure (T. Schönberger and M. Bernstein) – 60 min

                                            Session 1 (Chair: M. Maiwald)

14:00–14:20                          Dr. James Hook, The University of New South Wales Australia, Sydney,                                                           Australia
                                            “¹⁷O qNMR for direct detection of Oxygenates”

14:20–14:40                          Prof. Dr. Ulrike Holzgrabe, University of Würzburg, Germany
                                            “Purity evolution of white waxes and Vaseline”

14:40–15:00                          Dr. Birk Schütz, Bruker BioSpin GmbH, Rheinstetten, Germany
                                            “Accredited targeted and non-targeted 1H-NMR based Methods for Authenticity and Quality Control of Food”

15:00–15:20                          Dr. Michael A. Bernstein, Mestrelab Research, United Kingdom
                                            “Making qNMR Analysis Robust”

                                            Session 2 (Chair: U. Holzgrabe)

16:00–16:20                          Dr. Klas Meyer, BAM, Berlin, Germany
                                            “High-pressure qNMR spectroscopy in condensed- and gas-phase towards determination of impurities and compositions of gas mixtures”

16:20–16:40                          David Möller, Ruhr-University Bochum, Germany
                                            “NMR for the exact quantification of natural products from complex mixtures in fermentations”

16:40–17:00                          Dr. Bernd Diehl, Spectral Service, Cologne, Germany
                                            “Results and Duties of qNMR Summit, Oct 6th+7th, 2016, Rockville (MD), USA, organized by the United States Pharmacopoeia (USP) and the UIC Center for Natural Product Technologies (CENAPT)”

17:00–18:15                           Open Space Discussion

Parallel moderated topics – participants discuss at three bulletin boards A to C while a “convener” guides the conversation and takes notes

(A)       Requirements to qNMR Software (M. Maiwald, …)
Currently special needs to qNMR data preparation and data analysis methods are implemented into vendor software. Point out best practice, state-of-the-art, further needs, and special requirements.

(B)       qNMR interlaboratory comparisons (E. Zailer, …)
Collect ongoing and scheduled qNMR interlaboratory comparison studies. Point out further needs and requirements. Offer studies as pilot labs.                                                     

(C)       qNMR Method Collection and their individual validation needs (U. Holzgrabe, …)
In which applications should which parameters be validated? There are differences for, e.g.,1D ¹H single pulse experiment in comparison to non-target analysis using chemometrics. Objective: e.g., creation of a clear sight picture

                                          Session 3 (Chair: T. Schönberger)

08:30–08:50                        Dr. Dietmar Pfeifer, BAM, Berlin, Germany
                                          “Accurate qNMR signal integration” (Working Title)

08:50–09:10                        Patrick Jonas, Sectral Service, Cologne
                                          “Quality Improvement in qNMR Spectroscopy”

09:10–09:30                        Toru Miura, Wako Pure Chemical Industries, Ltd., Japan
                                          “Current Status of Japan's qNMR Technology Including Japanese Pharmacopoeia and Japanese Industrial Standard”

09:30–09:50                        Dr. John Warren, LGC, United Kingdom
                                                “Validation strategies for quantitative 2D NMR assays”

                                          Session 4 (Chair: E. Zailer)

10:30–10.50                        Prof. Dr. Vito Gallo, DICATECh – Technical University of Bari, Bari, Italy
                                          “Interlaboratory comparison for NMR methods validation and for setup of new metrics in performance assessments”

10:50–11.10                        Dr. Andrew Lewis, Verity Analytics, Canada
                                          "Quantitative NMR Imaging: An Investigation of Rice Cooking"

11:10–11.30                        Torsten Schönberger, Bundeskriminalamt, Wiesbaden, Germany
                                          “Results and Duties of Third Annual Validation Workshop at PANIC, Feb 24th, 2017 Hilton Head Island (SC), USA”

11:30–13:00                        Open Space Discussion

Parallel moderated topics – participants discuss at three bulletin boards D and E while a “convener” guides the conversation and takes notes

(D)      Duties and Responsibilities of qNMR validation (B. Diehl, …)
Outgoing from the recent activities (PANIC Workshops and qNMR Summits in Cologne and Rockville) duties and responsibilities have to be addressed in order to get things done.

(E)       Setting up the qNMR WIKI (T. Schönberger, …)
One of the outcomes from the PANIC validation workshop 2016 was the provision of a free online encyclopedia that aims to allow anyone to edit articles while observed by an editorial board. Such a qNMR WIKI is now available and has to be filled with contents.