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A Pan-European Solid-State NMR Infrastructure for Chemistry-Enabling Access

Periodic Reporting for period 1 - PANACEA (A Pan-European Solid-State NMR Infrastructure for Chemistry-Enabling Access)

Reporting period: 2021-09-01 to 2023-02-28

Chemistry is at the heart of the European economy, and the wider Chemical Industry is one of the largest manufacturing sectors. Modern chemistry research involves ever more complex non-crystalline solid materials, whether they be sophisticated pharmaceutical formulations designed to have programmed release properties, complex polymer composites with designed mechanical, electrical or optical properties, battery materials optimized for repetitive charge and discharge cycles over many years, or heterogeneous catalysis in porous materials capable of efficiently carrying out multiple reactions.
Understanding the structure of these complex solids at an atomic scale is essential in order to deduce structure-activity relationships and in fine to develop rationally new materials or molecular compounds with specific or improved properties. The development of new methods for structure characterization of solid-phase samples is an area of great current interest and the subject of ongoing research.
Driven by the need to fill this gap, solid-state NMR has seen spectacular progress in the last twenty-five years. Notably, the capacity of solid-state NMR has been strengthened by astonishing advances in instrumentation that have addressed the traditional dual Achilles’ heel of NMR: sensitivity and resolution. This progress has mainly concerned the introduction of very high magnetic fields, ultra-fast magic angle spinning NMR probes and hyperpolarization techniques.
The recent solid-state NMR revolution, quite literally, has come with a price. The most sophisticated high-field systems cost well over 10 million Euros. On top of that, state-of-the-art solid-state NMR requires sophisticated installations and very high levels of expertise to run. As a result, advanced solid-state NMR is today limited to a relatively small number of facilities in Western Europe.
Thus, within the PANACEA project, we aim at developing an integrated Infrastructure by drawing on the experience from design and conception of other previous and current NMR Infrastructures and ESFRIs, while filling a gap to serve the chemistry community currently not served by any existing or pre-existing Infrastructure. More specifically, the key objectives are:
Objective 1 (O1). Provide the European academic, SME and industrial chemistry researchers with an effective and convenient access to the best solid-state NMR infrastructures.
Objective 2 (O2). Structure a new scientific community of chemistry users in need of cutting-edge instrumentation and experiments in solid-state NMR and foster innovation.
Objective 3 (O3). Strengthen and enlarge the solid-state NMR application fields by promoting innovative and cooperative research between the academic scientists and private companies (instrumentation, methodology and software).
Work carried out during RP1 towards the achievement of O1:
During the first 18 months of PANACEA (Reporting Period 1, RP1), from September 1, 2021 until February 28, 2023, we designed the website of the project (www.panacea-nmr.eu) and established a common access procedure for external users through a single-entry point. Importantly, the procedure for the submission of a research project and the allocation of measurement time has been built to be as simple as possible for the users. Assistance is provided at each step of the submission process when needed, and a dedicated submission interface has been built for non-NMR experts users. During RP1, 34 projects were received from external users and accepted for access upon an independent peer-reviewing. Of these projects, 27 gave rise to measurement time with 271 days provided on 19 NMR spectrometers. These concerned applications fields as diverse as polymer science, catalysis, photoluminescent materials, pharmaceuticals or glasses.
Work carried out during RP1 towards the achievement of O2:
Advertisement for PANACEA access took place in different ways in order to expand the user base of solid-state NMR within the Chemistry community, from the participation to European NMR conferences to the careful design of a visual identity that allows the infrastructure to be already seen as a “brand”. The first PANACEA applied (hands-on) workshop entitled “Solid-state NMR methods for pharmaceutical formulations” was successfully organized. The first newsletter of PANACEA has been broadly distributed. Several local operator meetings were organized so as to exchange and share experience on access practices and in turn, harmonize, optimize and improve trans-national access protocols.
Besides creating a specific section for industrials on the web page of the infrastructure, the strengths of solid-state NMR techniques and opportunities offered for industrial research was advertised during a two-day scientific event, merging the annual users meeting and the industrial day. Following this event, a Stakeholder Assembly was established, mainly composed of industrial partners present at the meeting. The development of an integrated and efficient management system for the NMR data acquired at the different TA sites started so that they can be efficiently preserved but also made openly available to a large scientific community.
Work carried out during RP1 towards the achievement of O3:
Tools to design a single web-based interface for NMR data analysis as an alternative to the wide pallet of software used today by the community, integrating information from other analytical techniques, are currently developed. During RP1, our efforts focused on the actual implementation of a web-based platform for integrated data analysis that is progressively enriched and accessible to the PANACEA users, ensuring an effective and easy handling of the user data, making them self-contained for a versatile usage.
In parallel, progress has been made to expand the application fields of modern solid-state NMR, exploiting and developing emerging methodologies and instrumentation. Among the key achievements we note the prototyping of Magic Angle Spinning (MAS) Dynamic Nuclear Polarization (DNP) probe operative in narrow-bore magnet, the introduction of new generations of polarizing agents for DNP at very high magnetic fields, the first NMR spectra recorded with a 0.4 mm MAS prototype probe, or new experimental approaches to record pure isotropic proton spectra at ultra-fast MAS. In order to ensure that the user community is aware of the research opportunities available within PANACEA, the new methodologies developed and implemented by the consortium partners are advertised and regularly updated on the webpage of the project.
The eight RIs within PANACEA serve a new community of multi-disciplinary chemistry users, currently not served by any NMR infrastructure. Accessing an Infrastructure of this caliber will also be crucial for European industries. A specific task of the project concerns the simplification of solid-state NMR data analysis via the development of unified software and tools, which will remove bottlenecks currently preventing the broad exploitation of modern solid-state NMR by the chemistry community at large. Joint research activities will increase the capacity and capability of solid-state NMR beyond current state-of-the-art. The project will finally contribute to the development of a new generation of researchers that will be aware of the potential of contemporary solid-state NMR, at a global level, in the broad user community across chemistry
Application fields covered by solid-state NMR techniques available at the different PANACEA access s