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Ion-Molecule Processes for Analytical Chemical Technologies

Deliverables

Development of TC, RC and Satisfaction Feedback forms.

Forms to be used by ESRs for feedback on all network activities

Awarding of Doctoral Degrees

All ESRs to have completed examinations for PhD by the end of the IMPACT network.

Initial Development of ESRs’ the PCDP

IMPACTS's PCDP produced during the Initial Planning Training Meeting

Outreach, Articles & Publications

All partners will ensure that results are effectively disseminated within and outside of the Network to other institutions and sectors. Communication of results and deliverables will occur through publications in peer reviewed journals, international conferences and national seminars. Use of press offices in academic beneficiaries’ institutions will be used to disseminate to appropriate journalists and media important results of public interest from all areas of IMPACT. ESRs will be required to deliver outreach activities for non-specialists as a whole network activity and in small groups.

Appointment of Exploitation Manager

Exploitation manager appointed in month 6 to act as the independent Private Sector Involvement and Liaison Officer. His role is to ensure that that the needs of the private sector are being met and that collaborations are fully inclusive, and if not to help facilitate these. He will help to establish and maintain a liaison between the non-academic and academic institutions. He will also provide feedback on academic-private sector involvement and help to manage the communication, capability awareness and knowledge transfer between the sectors to ensure that information and opportunities are made available to interested stakeholders. The Exploitation Manager will also ensure that ideas and development are correctly apportioned.

Network Meetings, Workshops & Training Courses

IMPACT offers an integrated, comprehensive and coherent training package that provides a portfolio of multidisciplinary, intersectoral and transferable skills. Our training programme and the unique partnership of IMPACT’s participants contain the key elements and expertise to assist ESRs to develop such skills. IMPACT provides the training activities for producing creative, enterprising and entrepreneurial scientists by showing ESRs how to (i) lead, shape and create projects, (ii) innovate, (iii) be resourceful, proactive and motivated, (iv) have good organisational skills, (v) be results orientated, and (v) take calculated risks in order to seek solutions to problems.

Supervisory Board Setup

Supervisory board set-up

Appointment of Project Manager

Project manager in place before the start of the IMPACT network. Kathleen will support Chris Mayhew in coordinating the project. She will assemble agendas, publish minutes, compile and circulate reports, disseminate information to partners, coordinate annual progress and mid-term reviews, maintain progress records and provide a common point of contact for all participants.

IMPACT International Conference

International conferences which have an instrumental, intersectoral and multidisciplinary bias will be used to communicate results through displays, posters and oral presentations.

IMPACT’s Career Fair

Two day event: Potential and current “end-users” (academia, governmental institutes and private sector companies) and analytical instrumental companies will be invited to the career fairs. ESRs will have practice interviews, present CVs and PCDPs.

IMPACT’s Newsletter

An annual IMPACT Newsletter (editor: J. Williams (MPG)) will be produced - all ESRs will be encouraged to contribute.

IMPACT’s Public Engagement Day

ESRs and PIs will take part in SCIMS demonstrations e.g. breath samples, chemicals in the environment, pollution. This will involve interactive displays to highlight how fundamental, applied and technological research activities have been united to advance SCIMS technologies and to tackle a number of societal issues, ranging from non-invasive methods for diagnosing disease through to pollution monitoring.

Satisfaction Questionnaire

ESR generated anonymous feedback form on all network activities

Secondments

Secondments will develop collaborative projects and provide an important route for international, multidisciplinary and intersectoral ESR mobility to enhance career perspectives in both the academic and non-academic areas. Secondments to the non-academic sector play an important role of ensuring that ESRs have intersectoral mobility and consolidating collaborative projects. Secondments also ensure that ESRs and all participants (beneficiaries and partners) are fully integrated into and involved in the network and its research goals. They also provide ESRs with new skills in techniques, technologies and entrepreneurship not available to them in their host institutes and from a private sector perspective. Secondments improve ESRs’ employability by broadening their outlook and developing entrepreneurial skills.

Second SCIMS Applications in Bioscience

Development of SCIMS technologies for bioscience applications, and in particular SCIMS use in breath analysis, skin emanations and headspace analysis of bacterial cultures. To standardize measurement protocols for direct comparison of technologies and analysis protocols - in particular suitable statistical analysis and modelling methodologies, including multivariate statistical methods (examples are principal component analysis or discriminant function analysis, and possibly pattern recognition algorithms to analyse spectra obtained in order to provide discriminatory procedures)

First SCIMS Quantum Mechanical Calculations

Provision quantum mechanical computational calculations needed for the work packages and individual research projects, in addition to providing an advanced training course on electronic structure calculations.

Improved Knowledge of SCIMS Ion-Molecule Processes involved in IMS (MS), PTR/SRI-MS, SIFT-MS & SIFDT-MS First report

A greater experimental and theoretical understanding of underlying ion-molecule reactions so that knowledge is gained as to how ion chemistry can be manipulated to enhance or diminish key chemical processes; this will involve research on dopants, reduced electric fields, switching and multiple reagent ions, ionization sources, effects of humidity, pressure and temperature etc., mainly, but not exclusively, involving ESRs 1 & 2.

Benchmarking SCIMS: Comparison and Evaluation

Comparison and evaluation of different SCIMS techniques.

OH Total Reactivity Measurements Second Report

Determination of atmospheric OH reactivity and quality of OH reactivity measurements compared to Laser Spectroscopic values.

Database for Ion-Molecule Processes of SCIMS Relevance

A strengthened knowledge and database for specific ion-molecule reaction processes and their dependences on temperature, humidity, reduced electric field strengths, pressure, dopants, gas flow rates, collisional induced processes etc.

SCIMS Applications in Homeland Security

Determination of product ions and their dependence on operational parameters; use of a specifically designed thermal desorption system for SCIMS (WP 3) for the determination of limits of detection so that different analytical techniques can be easily compared. An understanding of the effects of thermal desorption temperature on product ion production.

First OH Total Reactivity Measurements

Determination of atmospheric OH reactivity and quality of OH reactivity measurements compared to Laser Spectroscopic values.

Improved knowledge of SCIMS Ion Molecule Processes Number 2

A greater experimental and theoretical understanding of underlying ion-molecule reactions so that knowledge is gained as to how ion chemistry can be manipulated to enhance or diminish key chemical processes; this will involve research on dopants, reduced electric fields, switching and multiple reagent ions, ionization sources, effects of humidity, pressure and temperature etc., mainly, but not exclusively, involving ESRs 1 & 2. Second Report.

SCIMS Selectivity Procedures & Protocols – A Road Map

An improved understanding of how to control and exploit the ion chemistry occurring in SCIMS systems.

Third OH Total Reactivity Measurements

Determination of atmospheric OH reactivity and quality of OH reactivity measurements compared to Laser Spectroscopic values.

Second SCIMS Quantum Mechanical Calculations

Provision quantum mechanical computational calculations needed for the work packages and individual research projects, in addition to providing an advanced training course on electronic structure calculations.

First SCIMS Applications in Bioscience

Development of SCIMS technologies for bioscience applications, and in particular SCIMS use in breath analysis, skin emanations and headspace analysis of bacterial cultures. To standardize measurement protocols for direct comparison of technologies and analysis protocols - in particular suitable statistical analysis and modelling methodologies, including multivariate statistical methods (examples are principal component analysis or discriminant function analysis, and possibly pattern recognition algorithms to analyse spectra obtained in order to provide discriminatory procedures)

Improved knowledge of SCIMS Ion-Molecule Processess Number 3

Use of Ion-Molecule Reactions and their manipulation to improve instrumental selectivity

Testing of improved selectivity methodologies

Testing proposed schemes for improving selectivity in the applied science areas.

Database of VOCs in exhaled breath and skin emissions

To provide a resource for the health science community of volatiles on the breath and from skin emisssion.

Second SCIMS Applications in Environmental Sciences

Description and results of field campaigns and major impacts.

First SCIMS Applications in Environmental Science

Reports on field campaigns. Determination of the emissions of biogenic VOCs into the atmosphere and their photochemical transformation.

Breath Sampling Protocols and Confounding Factors in Breath Analysis & Skin Emanations

Improved breath sampling techniques developed & tested, database of volatile compounds appearing in exhaled breath and in skin emanations, typical exhalation rates of chosen biomarker candidates.

IMPACT Website

Dedicated IMPACT website for internal and external use for rapid internal communication. IMPACT’s website will communicate the global economic and societal importance and benefits of the research and instrumental developmental programmes. It will also explain the goals of the network, advertise public outreach activities and highlight those activities that can be provided by request (e.g. evening lectures, visits to and from schools, training for teachers, and public demonstrations).

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Publications

Addition of fast gas chromatography to selected ion flow tube mass spectrometry for analysis of individual monoterpenes in mixtures

Author(s): Michal Lacko, Nijing Wang, Kristýna Sovová, Pavel Pásztor, Patrik Španěl
Published in: Atmospheric Measurement Techniques, Issue 12/9, 2019, Page(s) 4965-4982, ISSN 1867-8548
DOI: 10.5194/amt-12-4965-2019

PTR-MS studies of the reactions of H3O+ with a number of deuterated volatile organic compounds and the subsequent sequential reactions of the primary product ions with water under normal and humid drift tube conditions: Implications for use of deuterated compounds for breath analysis

Author(s): Paweł Mochalski, Sofia Mirmigkou, Karl Unterkofler, Philipp Sulzer, Christopher A. Mayhew, Tilmann D. Märk
Published in: International Journal of Mass Spectrometry, Issue 436, 2019, Page(s) 65-70, ISSN 1387-3806
DOI: 10.1016/j.ijms.2018.11.007

Selective Reagent Ion Mass Spectrometric Investigations of the Nitroanilines

Author(s): David Olivenza-León, Chris A. Mayhew, Ramón González-Méndez
Published in: Journal of The American Society for Mass Spectrometry, Issue 30/11, 2019, Page(s) 2259-2266, ISSN 1044-0305
DOI: 10.1007/s13361-019-02325-0

Fast quantification of whisky lactone in oak wood by ion mobility spectrometer

Author(s): Bartosz Michalczuk, Martin Sabo, Katarína Jatzová, Ladislav Moravský, Martina Gregorová, Štefan Matejčík
Published in: Talanta, Issue 209, 2020, Page(s) 120567, ISSN 0039-9140
DOI: 10.1016/j.talanta.2019.120567

Studies pertaining to the monitoring of volatile halogenated anaesthetics in breath by proton transfer reaction mass spectrometry

Author(s): Michaela Malásková, David Olivenza-Leon, Prema Chellayah, Judith Martini, Wolfgang Lederer, Vera Ruzsanyi, Karl Unterkofler, Paweł Mochalski, Tilmann D Maerk, Peter Watts, Chris A Mayhew
Published in: Journal of Breath Research, 2020, ISSN 1752-7155
DOI: 10.1088/1752-7163/ab5e30

Compendium of the Reactions of H3O+ With Selected Ketones of Relevance to Breath Analysis Using Proton Transfer Reaction Mass Spectrometry

Author(s): Michaela Malásková, David Olivenza-León, Felix Piel, Paweł Mochalski, Philipp Sulzer, Simone Jürschik, Chris A. Mayhew, Tilmann D. Märk
Published in: Frontiers in Chemistry, Issue 7, 2019, ISSN 2296-2646
DOI: 10.3389/fchem.2019.00401

Proton transfer reaction time-of-flight mass spectrometric measurements of volatile compounds contained in peppermint oil capsules of relevance to real-time pharmacokinetic breath studies

Author(s): Michaela Malásková, Ben Henderson, Prema D Chellayah, Veronika Ruzsanyi, Paweł Mochalski, Simona M Cristescu, Chris A Mayhew
Published in: Journal of Breath Research, Issue 13/4, 2019, Page(s) 046009, ISSN 1752-7163
DOI: 10.1088/1752-7163/ab26e2

Atmospheric Pressure Chemical Ionisation study of selected Volatile Organic Compounds (VOCs) by Ion Mobility Spectrometry coupled with orthogonal acceleration Time Of Flight Mass Spectrometry

Author(s): Bartosz Michalczuk, Ladislav Moravský, Jana Hrdá, Štefan Matejčík
Published in: International Journal of Mass Spectrometry, Issue 449, 2020, Page(s) 116275, ISSN 1387-3806
DOI: 10.1016/j.ijms.2019.116275

Isomer and conformer selective atmospheric pressure chemical ionisation of dimethyl phthalate

Author(s): Bartosz Michalczuk, Ladislav Moravský, Peter Papp, Pavel Mach, Martin Sabo, Štefan Matejčík
Published in: Physical Chemistry Chemical Physics, Issue 21/25, 2019, Page(s) 13679-13685, ISSN 1463-9076
DOI: 10.1039/c9cp02069a

A novel method for producing NH4+ reagent ions in the hollow cathode glow discharge ion source of PTR-MS instruments

Author(s): Markus Müller, Felix Piel, Rene Gutmann, Philipp Sulzer, Eugen Hartungen, Armin Wisthaler
Published in: International Journal of Mass Spectrometry, Issue 447, 2020, Page(s) 116254, ISSN 1387-3806
DOI: 10.1016/j.ijms.2019.116254

Effect of inhaled acetone concentrations on exhaled breath acetone concentrations at rest and during exercise

Author(s): Clemens Ager, Paweł Mochalski, Julian King, Chris A Mayhew, Karl Unterkofler
Published in: Journal of Breath Research, 2020, ISSN 1752-7155
DOI: 10.1088/1752-7163/ab613a

Effect of Basicity and Structure on the Hydration of Protonated Molecules, Proton-Bound Dimer and Cluster Formation: An Ion Mobility-Time of Flight Mass Spectrometry and Theoretical Study

Author(s): Younes Valadbeigi, Vahideh Ilbeigi, Bartosz Michalczuk, Martin Sabo, Stefan Matejcik
Published in: Journal of The American Society for Mass Spectrometry, Issue 30/7, 2019, Page(s) 1242-1253, ISSN 1044-0305
DOI: 10.1007/s13361-019-02180-z

Airborne measurements of particulate organic matter by proton-transfer-reaction mass spectrometry (PTR-MS): a pilot study

Author(s): Felix Piel, Markus Müller, Tomas Mikoviny, Sally E. Pusede, Armin Wisthaler
Published in: Atmospheric Measurement Techniques, Issue 12/11, 2019, Page(s) 5947-5958, ISSN 1867-8548
DOI: 10.5194/amt-12-5947-2019

The Red Sea Deep Water is a potent source of atmospheric ethane and propane

Author(s): E. Bourtsoukidis, A. Pozzer, T. Sattler, V. N. Matthaios, L. Ernle, A. Edtbauer, H. Fischer, T. Könemann, S. Osipov, J.-D. Paris, E. Y. Pfannerstill, C. Stönner, I. Tadic, D. Walter, N. Wang, J. Lelieveld, J. Williams
Published in: Nature Communications, Issue 11/1, 2020, ISSN 2041-1723
DOI: 10.1038/s41467-020-14375-0

Shipborne measurements of total OH reactivity around the Arabian Peninsula and its role in ozone chemistry

Author(s): Eva Y. Pfannerstill, Nijing Wang, Achim Edtbauer, Efstratios Bourtsoukidis, John N. Crowley, Dirk Dienhart, Philipp G. Eger, Lisa Ernle, Horst Fischer, Bettina Hottmann, Jean-Daniel Paris, Christof Stönner, Ivan Tadic, David Walter, Jos Lelieveld, Jonathan Williams
Published in: Atmospheric Chemistry and Physics, Issue 19/17, 2019, Page(s) 11501-11523, ISSN 1680-7324
DOI: 10.5194/acp-19-11501-2019

Heterogeneous Ozonolysis of Squalene: Gas-Phase Products Depend on Water Vapor Concentration

Author(s): Caleb Arata, Nadja Heine, Nijing Wang, Pawel K. Misztal, Pawel Wargocki, Gabriel Bekö, Jonathan Williams, William W Nazaroff, Kevin R. Wilson, Allen H. Goldstein
Published in: Environmental Science & Technology, Issue 53/24, 2019, Page(s) 14441-14448, ISSN 0013-936X
DOI: 10.1021/acs.est.9b05957

"Variability of hydroxyl radical (OH) reactivity in the Landes maritime pine forest: results from the LANDEX campaign 2017"

Author(s): Sandy Bsaibes, Mohamad Al Ajami, Kenneth Mermet, François Truong, Sébastien Batut, Christophe Hecquet, Sébastien Dusanter, Thierry Léornadis, Stéphane Sauvage, Julien Kammer, Pierre-Marie Flaud, Emilie Perraudin, Eric Villenave, Nadine Locoge, Valérie Gros, Coralie Schoemaecker
Published in: Atmospheric Chemistry and Physics, Issue 20/3, 2020, Page(s) 1277-1300, ISSN 1680-7324
DOI: 10.5194/acp-20-1277-2020

Characterization of Total OH Reactivity in a Rapeseed Field: Results from the COV3ER Experiment in April 2017

Author(s): Sandy Bsaibes, Valérie Gros, François Truong, Christophe Boissard, Dominique Baisnée, Roland Sarda-Esteve, Nora Zannoni, Florence Lafouge, Raluca Ciuraru, Pauline Buysse, Julien Kammer, Lais Gonzaga Gomez, Benjamin Loubet
Published in: Atmosphere, Issue 11/3, 2020, Page(s) 261, ISSN 2073-4433
DOI: 10.3390/atmos11030261

Bulk Organic Aerosol Analysis by Proton-Transfer-Reaction Mass Spectrometry: An Improved Methodology for the Determination of Total Organic Mass, O:C and H:C Elemental Ratios, and the Average Molecular Formula

Author(s): Joris Leglise, Markus Müller, Felix Piel, Tobias Otto, Armin Wisthaler
Published in: Analytical Chemistry, Issue 91/20, 2019, Page(s) 12619-12624, ISSN 0003-2700
DOI: 10.1021/acs.analchem.9b02949

Laser spectroscopy for breath analysis: towards clinical implementation

Author(s): Ben Henderson, Amir Khodabakhsh, Markus Metsälä, Irène Ventrillard, Florian M. Schmidt, Daniele Romanini, Grant A. D. Ritchie, Sacco te Lintel Hekkert, Raphaël Briot, Terence Risby, Nandor Marczin, Frans J. M. Harren, Simona M. Cristescu
Published in: Applied Physics B, Issue 124/8, 2018, ISSN 0946-2171
DOI: 10.1007/s00340-018-7030-x