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Ion-Molecule Processes for Analytical Chemical Technologies

Periodic Reporting for period 2 - IMPACT (Ion-Molecule Processes for Analytical Chemical Technologies)

Reporting period: 2018-01-01 to 2019-12-31

A key issue with any analytical system based on mass spectrometry or ion mobility with no initial separation of compounds is to have a high level of confidence in chemical assignment. IMPACT developed new methods for improved chemical specificity by manipulating ion chemistry to be incorporated into the next generation of commercial SCIMS instruments. Increased selectivity is needed for many analytical applications, and this is opening up new areas of research and commercial activity. IMPACT also brought cohesion to the fragmented SCIMS research and development activities within the EU. Before the start of IMPACT, most SCIMS developments had been driven not by users but by manufacturers, whose main focus has been on increased sensitivity. Instead of private and public sectors working independently, IMPACT brought a fresh intersectoral approach. Its overall impact is to replace the need for major and costly changes in instrumental design for improved chemical specificity by providing a deeper understanding of the ion chemistry involved. Hence, IMPACT’s fresh approach has produced a step change in the development of SCIMS instrumentation and thereby has brought both economic and societal benefit to the EU. IMPACT is providing Europe with both a world-class capability in SCIMS technology and a cohort of highly trained researchers who will bring the benefits of that technology to citizens across the EU.
Research training focused on the conduct of internationally leading analytical research projects ranging from fundamental investigations through to applications in the environmental and health sciences. All ESRs received extensive research training at their host institutions for their individual projects (see ESRS’ Personal Career Development Plans for detailed information). This included instrumental and data analyses training. All ESRs have had research training at the two industrial beneficiaries, Kore Technology Ltd. and Ionicon Analytik GmbH, and one partner, SYFT Technologies. A number of workshops were provided which included details on science, operation of instruments, troubleshooting, maintenance, calibration for trace gas analysis, mass calibration, data gathering, analysis and applications, basic electronics for instrument diagnostics and materials selection for scientific instrumentation. For all analytical techniques hands-on training was provided.
In addition to these training activities on experimental techniques and procedures, theoretical and computational advanced training courses were provided by Andreas Mauracher (Ionen und Angewandte Physik, Universität Innsbruck) - Computational Methods in Physical Chemistry I: Basic Principles of Electronic Structure Theory, and John Dyke (Chemistry Department, University of Southampton) - Physical Chemistry and Computational Approaches. John Thompson (TMS) provided training on statistical approaches.
Key to networking and transfer of knowledge is the use of secondments and visits. These provided additional training and perspectives for the ESRs which were not available in their host institutions. They therefore improved the training experience for ESRs and provided intersectoral training. During secondments ESRs were trained in a particular aspect of the scientific and/or commercial expertise available at the host institutions. ESRs participated in collaborative projects which led to certain major deliverable (e.g. papers, conference presentations, technological developments etc.).
IMPACT instigated and hosted the First and Second International Conference on Soft Chemical Ionisation Mass Spectrometry and Applications to Trace Gas Analysis” in Dornbirn, Austria, 18th – 20th September 2017 and Prague, Czech Republic, 10th – 13th June 2019, respectively. These meetings provided a forum for discussions on fundamental research, applications and developments dealing with a broader range of soft chemical ionisation techniques used in different sectors and different disciplines. Key motivations for this meeting were to enlarge the networking associated with IMPACT by facilitating collaborations across disciplines and sectors, to improve the exploitation of novel concepts between disciplines and technologies, and to provide cohesion in Soft Chemical Ionisation Mass Spectrometry research worldwide.
IMPACT has resulted in a greater experimental and theoretical understanding of the underlying ion-molecule reactions taking place in SCIMS instruments, so that the knowledge gained as to how ion chemistry can be manipulated to enhance or diminish key chemical processes for improved instrumental selectivity has been developed and adapted in the commercial sector. This was done whilst addressing topical analytical scientific issues through cutting-edge individual research projects in three key disciplines - environmental science, bioscience and homeland security, which provided an ideal route for testing proposed schemes for improving selectivity. The final step of having transition of discovery to delivery was achieved by incorporating the protocols and methods discovered into instrumental design and development.

Significant impact has been achieved in three key areas:
(1) The skilled ESRs produced from this Network are well placed to use the SCIMS research methods, in which they have been trained, to the benefit of society as a whole, and to develop these techniques further. Their training in transferrable skills and their experience in Outreach activities organised by the Network will also be of considerable benefit to the EU.
(2) The advanced SCIMS techniques developed and used in this Network have advanced SCIMS instruments, making the companies involved more competitive and providing new analytical methods not previously available, opening-up new major applications in health, the environment and security with the EU and beyond.
(3) The many intersectoral and interdisciplinary secondments which were an integral part of the IMPACT network resulted in successful collaborations (including programmes not originally envisaged in the application), technological developments, instrumental tests and characterisations, and publications.

Overall the major impact has been the training of a new generation of SCIMS researchers for obtaining highest quality data, with detailed analysis, able to communicate the importance of the information to different sectors through different media. Furthermore, we have established new collaborations leading to unexpected research opportunities beyond the scope of IMPACT (e.g. the Max-Plank Institute and Rostock have combined their skills in crowd and breath studies, respectively to investigate the volatiles in breath resulting from sexual arousal involving a major Sex Research centre in Portugal). Our outreach and dissemination activities have created an awareness of the importance of SCIMS technologies and the numerous applications. The IMPACT network has also resulted in the establishment of long lasting collaborations between academia and industry, which will outlast the IMPACT programme.
In conclusion, IMPACT’s fresh approach has brought cohesion to the fragmented SCIMS research and development activities within the EU and produced a step change in EU SCIMS instrumentation, making the SCIMS instruments more competitive and importantly extending their capabilities, and hence IMPACT has delivered considerable scientific, economic and societal benefit to the EU.
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