13-14 June 2022, London and Online Analytical Research Forum 2022 (ARF22)
13-14 June 2022, London and Online Analytical Research Forum 2022 (ARF22) #ARF22
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Introduction
Dear colleagues, Welcome to the 2022 Analytical Research Forum (ARF), the flagship event of the Royal Society of Chemistry Analytical Division (soon to become the RSC Analytical Science Community). This is the first hybrid ARF in a two-day format in London and online, we have aimed for a high impact scientific symposium with high profile speakers and opportunities for early career researchers to present their work. This year we have also included two panel discussions to showcase careers in analytical chemistry and to highlight the importance of Inclusion & Diversity in analytical sciences. Once again, we have a wide range of talks and posters reflecting the enormous breadth of analytical chemistry in terms of techniques as well as the many important applications of those techniques. Analytical science has a vital role in so many areas of life and our meeting today is one of the ways in which we can share our knowledge and advance our field. There are opportunities to discuss and share research in-person and virtually, and we encourage you to participate fully in the discussions and network with each other throughout the event. Many thanks are due to all our presenters for sharing their research with us today. I would also like to thank our sponsors and supporters and my colleagues on the Scientific Committee and the Royal Society of Chemistry staff who have worked hard to make this meeting possible. Most of all I’d like to thank all of you, the participants at this meeting and especially those of you at an early stage in your analytical careers for your energy, ideas and enthusiasm!
Diane Turner President
Royal Society of Chemistry Analytical Division and Chair of the Scientific Organising Committee Scientific Organising Committee Diane Turner (Chair), Anthias Consulting Ltd., UK Karen Faulds, University of Strathclyde, UK Jonathan Jones, Genedata, UK Vicky Hilborne, University College London, UK Leon Barron, King’s College London, UK Ruchi Gupta, University of Birmingham, UK
Zoë Ayres, Analytical Scientist, UK Melanie Bailey, Ion Beam Centre, UK
About the RSC Analytical Division The Analytical Division (soon to become the RSC Analytical Science Community in July 2022) is one of seven Science Communities of the Royal Society of Chemistry (RSC) which its Members can join. Each community encourages, assists and extends the knowledge and study of their discipline. The Analytical Division has around 8,000 members from across industry and academia across all career stages and is led by a Community Council elected by the membership to represent the analytical sciences community. Analytical Division activities include: • Keeping the community informed through a quarterly newsletter, Analytical Matters and Technical Briefs published by our Analytical Methods Committee (AMC) in Analytical Methods • Providing a forum for analytical scientists to connect and exchange information and ideas by hosting our own events, including the Analytical Research Forum, AD-Cancer Research UK workshops and regional events • Supporting our community’s professional development by enabling them to attend events and host their own meetings • Advocating and providing expertise for the analytical sciences • Recognising excellence within analytical science through our Prizes • Organising an annual Schools’ Analyst competition with support from the Analytical Division Regions and Analytical Chemistry Trust Fund RSC members can join the Analytical Division/Science Community by updating their details in the “My communities and subscriptions” tab of the online RSC membership area. Please click here to login and add to your list of community groups. There is no additional charge for this membership. Find out more about us and our activities at rsc.li/analytical-division Analytical Methods Committee (AMC) Made up of Expert Working Groups (EWGs) and designated representatives, the AMC aims is to participate in national and international efforts to establish a comprehensive framework for appropriate quality in chemical measurement by:
• Assisting with the development and establishment of suitable performance criteria for analytical methods and instrumentation • Advising on the use and development of appropriate analytical methods • Working alongside accreditation services and governing bodies, such as DEFRA, the FSA and UKAS, to ensure best analytical practice • Producing reports and Technical Briefs on a wide range of analytical topics to support continuing professional development (CPD) Read more about the work of the Analytical Methods Committee. Supporters of the Analytical Division Analytical Chemistry Trust Fund The ACTF is a charity established for the purposes of promoting, assisting and extending the science and study of Analytical Chemistry and of all questions relating to the analysis, nature and composition of natural and manufactured materials for the benefit of the public. Find out more about ACTF activities here .
Meeting information
Oral and Poster abstract prize The best oral and poster abstract prizes will be awarded to the best submissions as judged during the symposium by members of the Scientific Organising Committee and Analytical Division Council.
Our thanks to the following prize sponsors: • Analytical Chemistry Trust Fund (ACTF) • Royal Society of Chemistry journal Analyst • Royal Society of Chemistry journal Analytical Methods • Royal Society of Chemistry journal Environmental Science: Advances • Royal Society of Chemistry journal Environmental Science: • Royal Society of Chemistry journal Environmental Science:
We invite all participants to vote for their top poster. Please submit your votes using the poster voting link (https:// www.smartsurvey.co.uk/s/ARF22postervoting/) in the menu bar within the InEvent virtual lobby or use the QR code below by 15:00 on Tuesday 14 June. Winners will be announced in the closing remarks session at 17.10
Speakers
Natalie Belsey NPL/University of Surrey, United Kingdom
Natalie Belsey is a Senior Research Scientist in the Surface Technology Group at the National Physical Laboratory (NPL) and a Senior Lecturer in Chemical & Process Engineering at the University of Surrey. Natalie graduated with MChem in 2005 from Lincoln College, Oxford, where she remained for her DPhil. In 2009, she joined the University of Bath as a postdoc in the group of Prof Richard Guy before joining NPL in 2013. She is a Fellow of the Royal Society of Chemistry, a Chartered Chemist, and a Fellow of the Community for Analytical Measurement Science (CAMS).
Chiara Giorio University of Cambridge, United Kingdom
Chiara Giorio is Assistant Professor in Atmospheric Chemistry at the Yusuf Hamied Department of Chemistry of the University of Cambridge. Chiara graduated in Chemistry in 2008 from the University of Padua (Italy), where she remained for her PhD in Molecular Sciences (awarded in 2012). She was a postdoc at the University of Cambridge in the group of Professor Markus Kalberer until 2016, a researcher at the French National Centre for Scientific Research (CNRS) in 2017, and tenure-track Assistant Professor at the University of Padua until the beginning of 2020, when she returned to Cambridge. She is now leading a multidisciplinary research group working on air quality and climate science. She is the recipient of the 2021 RSC Environment, Sustainability & Energy Division Early Career Award and a Fellow of the Community for Analytical Measurement Science (CAMS).
Ruchi Gupta University of Birmingham, United Kingdom
Dr Ruchi Gupta is an Associate Professor and Global Engagement lead in the School of Chemistry, University of Birmingham. Dr Gupta’s area of expertise is sensors, microfluidics, and analytical platforms. Dr Gupta is a recipient of RSC’s 2021 Joseph Black Award. She has received grants from Cancer Research UK, Leverhulme Trust, Research Councils UK, Royal Society of Chemistry (RSC), and industry. Dr Gupta is the Founder and Chair of IUPAC’s Early- to Mid-Career Analytical Scientists subcommittee. She is a member of RSC’s Analytical Division Council, permanent steering committee member of the Europtrode conferences, and Associate Editor of RSC Advances.
David Cowan Kings College London, United Kingdom
Professor David Cowan holds a personal chair in Pharmaceutical Toxicology. He is a Fellow of the Royal Pharmaceutical Society, the Royal Society of Biology and King’s College London. He is the former director of the Drug Control Centre and was its co- founder; this is the only laboratory in the UK to be accredited by the World Anti-Doping Agency (WADA), and formerly the International Olympic Committee (IOC), to analyse samples from sports competitors. It was the first anti-doping laboratory in the world to be accredited to ISO 17025. He was Head of Department of Forensic Science and Drug Monitoring at King’s College London from 2002-2011. He directed the laboratory that analysed the samples collected at the London Olympic and Paralympic Games in 2012. He served on the IOC Medical Commission and its Games Group from 2000 until 2018. He was the first president of the World Association of Anti-Doping Scientists. He was made an Officer of the Order of the British Empire for services to anti-doping science in 2016. Other awards include the IOC Trophy for Sport Ethics by the British Olympic Association in 1998, the Royal Pharmaceutical Society Pharmaceutical Scientist of the Year Award in 2013 and the Larry D. Bowers Award for Excellence in Anti-Doping Science Presented by the U.S. Anti-Doping Agency in 2019. He currently sits on several national and international committees including the WADA Endocrine Analytics working group, the Partnership for Clean Competition Collagen Turnover working group and the UK Anti-Doping Innovation Commission. He is chair of the Council of Europe Anti-Doping Convention Laboratory Ad Hoc Group. He has an extensive background in bioanalysis with special emphasis on chromatography coupled mass spectrometry and his current research interests include protein quantification in biological matrices using LC-MS.
Panel Discussion Information
Experiences of belonging in the chemical sciences – Monday 13 June, 11.00-11:45 This session will include a brief overview of the recent RSC report A sense of belonging in the chemical sciences. We will then hear from panellists’ personal experiences of how belonging or not-belonging has influenced their journeys, and on the importance of creating a culture of belonging to foster inclusion and diversity in chemistry. Laura Reyes, Programme Manager Inclusion & Diversity at the Royal Society of Chemistry will be chairing the Experiences of belonging in the chemical sciences session. Careers Panel Discussion – Monday 13 June, 12.00-13:00 Sarah Salter, Career and Professional Development Adviser at the Royal Society of Chemistry will be chairing the Careers panel as part of this year’s Analytical Research Forum activities. In this interactive and informal session our panelists will share their career stories and answer your questions which could include hybrid networking tips and how to get the most out of connections, what they’ve learnt or would have done differently at the start of their career, how to develop career resilience and share tools and advice for managing uncertainty and making career choices. Career Panelists Catia Costa University of Surrey, UK
Catia completed her PhD in 2017 on the development of alternative drug testing approaches using fingerprints and ambient mass spectrometry. After completion of her PhD, Catia became a Liaison Fellow at the University of Surrey’s Ion Beam Centre. Her research focus on exploring multi-modal imaging approaches using ion beam analysis and imaging mass spectrometry for medicinal and biological applications. Catia continues to co-supervise and support current PhD students advancing fingerprint-based drug testing.
Philippa Ross Royal Society of Chemistry
Philippa has worked at the RSC for 12 years and is currently Executive Editor of the Analytical Chemistry portfolio including Analyst, Analytical Methods, Lab on a Chip and JAAS. She started out as an Assistant Editor, then became an Editorial Production Manager in 2011, overseeing the day to day operation of the peer-review and production processes. In 2015, she moved into her current role as Editor where she is responsible for developing and implementing journal strategy. During this time, Philippa has managed a number of different journals including, ChemComm, Chemical Science, Chemical Society Reviews, and Faraday Discussions.
Sarah Salter RCDP (she/her/hers) Royal Society of Chemistry
Sarah is one of the in-house Career and Professional Development Advisers within the Career Management team at the Royal Society of Chemistry working to support members at any career stage. Since 2017, she has supported the professional development of members and the Career Management team. Sarah completed her career guidance and development diploma in 2020 to gain Registered Career Development Practitioner (RCDP) status through the Career Development Institute. Previously, she worked at Cambridge Judge Business School supporting one-year MBA students from a wide range
of industries and backgrounds to achieve their ambitious career goals. Before changing careers, Sarah worked in the publishing industry for 10 years at Cambridge University Press and the Royal Society of Chemistry. Sarah has insights into a wide range of industries from blue-chip employers to SMEs and career routes into these roles whilst specialising in researching and utilising labour market information and employment trends. Away from work, she likes to build her indoor plant collection and teach her cat new tricks.
Azzedine Dabo Investigator at GSK LinkedIn: https://www.linkedin.com/in/azzedine-dabo-43b4bb57/
I am a passionate, motivated and enthusiastic Investigator at GSK. I completed my PhD at the University of Warwick and have since gained over 4 years industry experience at Pfizer, Mylan, Johnson Mathey and GSK. My research centres on analytical method development and optimisation for small molecules. I am currently part of GSK’s Method Innovation Team based in Stevenage UK with area of interest in in-silico modelling, quality by design (QbD) method development and the transfer of analytical methods and results between chromatography instruments.
Zoë Ayres
Zoë has had a varied background in analytical science from studying forensics, collaborating with a large pharmaceutical company, and doing a PhD in diamond-based sensor technologies. Zoë transitioned from her postdoctoral academic position to industry in 2018. She has spent the last four years working in the water industry and represents UK interests in environmental monitoring through her British Standards Institute work.
Mark Platt Mark is currently a Reader of Nanotechnology within the chemistry department of Loughborough University. He joined the dept in April 2012 as a probationary lecturer, developing the area of aptamer sensors and resistive pulse sensors. He has grown the research and impact over the 10 years to become a global leader in the field. He completed his undergraduate studies in 2001, obtaining a first class degree in Chemistry with Analytical Science from the University of Salford, before obtaining a PhD in 2005 from the University of Manchester. Prior to obtaining a permanent lectureship contract he spent 8 years postdocing moving between countries (USA, Ireland and the UK) and
disciplines exploring microfluidics, aptamer and electrochemistry technologies. More recently he launched a spinout company called “Figura Analytics”. In its first year it secured private investment and innovate UK grants, winning the Best Pitch Award from Minerva Business Angels, and Highly Commended award from Institute for Manufacturing (IfM), University of Cambridge, and the Innovation in Food and Drink Manufacturing from the Leicestershire Innovation Awards.
Invited speaker presentations
INV01
Formulated Products under the Microscope Natalie Belsey University of Surrey, UK A lightning 30 minute journey through the career of an Analytical Scientist David Cowan King’s College London, UK
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Detecting metal-ligand complexes in atmospheric aerosols: analytical challenges and advancements Chiara Giorio University of Cambridge, UK Novel Optical Biosensors with Integrated Sample Manipulation Ruchi Gupta University of Birmingham, UK
INV04
Oral presentations
O01
Novel gaseous reference materials for calibrating chemical ionisation mass spectrometers Yoana Hristova National Physical Laboratory, UK Combining high-resolution mass spectrometry with migration testing to evaluate the suitability of Direct Black 19 in inks designed for food packaging. Marco Albertini Domino Printing Sciences plc, UK Determining the titratable properties of aqueous and non-aqueous samples by 1H NMR Matthew Wallace University of East Anglia, UK Microfluidic Sample Preparation of Mammoth Tooth Enamel for Amino Acid Dating Laila Patinglag Manchester Metropolitan University, UK
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Development of electrochemical Immunosensor for Detecting PCBs (polychlorinated biphenyls) in the Environment
Samia Alsefri UCC, Ireland
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Can portable Arduino sensors indicate levels of exposure to particulate matter (PM1-PM10) and potential exposure to PAHs? Maria Cocco UCL, UK How usage of chemicals of emerging concern during the pandemic impacted the River Thames and its tributaries Melanie Egli Imperial College London, UK Targeted pH switched europium(III) complexes for monitoring receptor internalisation in living cells Jack Fradgley Durham University, UK
O07
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Oral presentations
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SERS-based lateral flow assay for the rapid and ultra-sensitive diagnosis of bacterial infection Waleed Hassanain University of Strathclyde, UK Rapid detection of trace quantities of explosives using deployable ambient ionisation mass spectrometry Simone Mathias University of Surrey, UK
O010
Poster presentations
IP01
Enhancement of a microfluidic system for the colorimetric detection of phosphate in fresh water systems Rachel Bracker Dublin City University, Ireland Non-targeted analysis of organic acids in water by strong anion exchange SPE and mixed-mode LC-HRMS Davide Ciccarelli Imperial College London, UK
IP02
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Re-Evaluating Uncertainty in Modern Instruments Bruna Falgueras Vallbona Nottingham Trent University, UK
IP05
Wearable colorimetric sensors for biodiagnostic applications Melissa Finnegan Dublin City University, Ireland Rapid detection of murine interleukin-6 using aptamer functionalised gold nanoparticles Maria Gomes de Pinho Baptista University of East Anglia, UK Characterisation of Inkjet-Printed Nanocrystals: Challenges and opportunities Mengyang Hu University College London, UK
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Rapid Metabolomic Profiling by 1H NMR Imaging Trey Todor Koev University of East Anglia, UK Relaxation time estimation for qNMR of APIs Anna Lamieri Pharmaron / The University of Edinburgh, UK
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Improving Drug Analysis from a Single Fingerprint for Medical Adherence Monitoring Katie Longman University of Surrey, UK Characterisation of Pharmaceutical Formulations using Broadband Acoustic Resonance Dissolution Spectroscopy (BARDS) Niamh O’Mahoney University College Cork, Ireland Capillary zone electrophoresis for the detection of active pharmaceutical ingredients in wastewater Emma O’Sullivan-Carroll University College Cork/ Hovione, Ireland Development of an electrochemical biosensing array for simultaneous detection of urinary metabolites for disease profiling Fernando Perez University of Brighton, UK A year-long study and risk assessment of contaminants of emerging concern in a range of aquatic matrices in Ireland Helena Rapp Wright Imperial College London, UK A multi-modal miniaturised passive sampling-based workflow for monitoring emerging contaminants in river water Alexandra Richardson King’s College London, UK 3D-printed electrochemical pestle and mortar for identification of falsified pharmaceutical tablets Rico Shergill University of Brighton, UK Establishing to what extent Irish agricultural soils are contaminated with pesticides Mathavan Vickneswaran Dublin City University, Ireland
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Optimization of Protocol for Analysis of Dicarboxylic acids (DCAs) in Ambient Aerosol Samples using GC-MS Pratibha Vishwakarma Indian Institute of Technology Kanpur, India From bench-top to handheld, how efficient by using Mid-infrared spectroscopy to predict soil phosphorous sorption? Sifan Yang Dublin City University, Ireland Use of an unmanned aerial vehicle with a multi-spectral image camera for high throughput phenotyping in precision agriculture Shara Ahmed Northumbria University, UK Fast determination of paracetamol and p-aminophenol by capillary and microchip electrophoresis with contactless conductivity detection Hanan Alatawi University Cork College, Ireland simultaneous electrochemical determination of lead and cadmium based on Nafion-Bismuth film in a water sample Ibtihaj Albalawi University College Cork (UCC), Ireland Rapid Separation of Tetracaine and Oxymetazoline in Pharmaceuticals via Liquid Chromatography with Electrochemical Detection at a Boron- doped Diamond Electrode Huda Alghamdi Irish Separation Science Cluster (ISSC) and University College Cork, Ireland., Ireland Speciation Analysis of a Non-covalent Nickel-Histidine Complex System Using Hydrophilic Interaction Liquid Chromatography Coupled to ESI Q-TOFMS/MS and ICP-MS Majidah Alsaeedi university college cork, Ireland Raman Spectroscopy and Chemometrics: A Potential Method for the Analysis and Discrimination of Fingermarks Contaminated with Pharmaceutical Tablets Mohamed Amin Kuwait University, Kuwait
IP19
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Performance Evaluation of monofunctionalised nonporous silica materials in relation with particle morphology and column dimensions by RP-HPLC Sandhyarani Analakkattillam University College Cork, Ireland
IP28
Unlocking honey’s secrets with analytical chemistry Roberta Angioi Dublin City University, Ireland
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Chemical shift imaging with chemical gradients: one-shot analytical methods to determine pH-dependent and solvent-dependent physical properties of APIs Krzysztof Baj University of Liverpool, UK Noncovalent Interactive Fluorescent Probe Detects Flavin Analogue in Live Cells Shayeri Biswas JIS Institute of Advanced Studies and Research, JIS University, India Development of a point-of-care test for the detection of MDMA in Latent Fingerprints using surface plasmon resonance and lateral flow technology Caroline Pollard King’s College London, UK Development of a paper microfluidic device towards in situ detection of manganese in soil Samira Al Hinai University of Hull, UK Spatially Offset Raman Spectroscopy for Monitoring Solvent Content During Pharmaceutical Drying Mais Al-Attili University of Strathclyde, UK Targeted metallomic study of a retinal pigment epithelium cellular model under inflammatory conditions using mass spectrometry Ana Álvarez Barrios University of Oviedo, Spain
IP30
IP31
V01
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Effects of inflammation in cultured retinal pigment epithelial cells by transcriptomics and mass spectrometry: Does Zn play a protective role?
Marta Aranaz Fernandez University of Oviedo, Spain
V05
Colorimetric detection of Lead (Pb +2 ) by Gold nanoclusture embedded disposable paper analytical device Kumara B N Yenepoya (Deemed to be University), India Rapid Quantification of Trace Explosives with SERS Using Machine Leaning and Novel Hydrophobic Plasmonic Paper Substrate Reshma Beeram University of Hyderabad, India Surface engineered Polyaniline (PANI) loaded Ti1-xSbxO2 nanocubes for efficient room temperature detection of benzene vapor Nirman Chakraborty CSIR-Central Glass and Ceramic Research Institute, India Interferometric biosensor for the detection of proteins driven by electrophoresis Duilio Didona University of Birmingham, UK Quantitation of amino acids and acylcarnitines in dried blood spots by paper-spray ionisation mass spectrometry (PS-MS) Nancy Garcia Shyrley Center of Research and Advanced Studies CINVESTAV - IPN, Mexico MALDIquantReport: An R package for user-friendly data treatment and automated report generation for Ambient Ionisation Mass Spectrometry (AIMS) data Hector Guillen Alonso Center of Research and Advanced Studies CINVESTAV - IPN, Mexico Stability Indicating RP-HPLC Method for the Determination of Brimonidine Tartrate in Active Pharmaceutical Ingredient in the presence of its impurities
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Bhadram Kalyan Chekraverthy JSS college of Pharmacy, India
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Analytical challenges for ultrashort-chain perfluoropropionic acid: Loss to polypropylene materials Swadhina Lenka The University of Auckland, New Zealand Diffracion gratings of smart hydrogels as transducers for the label-free detection of biomolecules María Isabel Lucío IDM - Universitat Politècnica de València, Spain Determination of trace elements in extracellular vesicles secreted by an in vitro model of retinal pigment epithelium cells by elemental mass spectrometry Jaime Martínez-Garcia University of Oviedo, Spain
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A versatile gas chromatographic method for the separation of halogenated aromatic regioisomers in pharmaceutical processes
Ralph-Olivier Moussodia Bristol Myers Squibb, UK
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Development and Validation of a Novel UPLC-MS/MS Method for Quantification of Spironolactone Using Deuterated Internal Standard in Spiked Human Plasma Krishna veni Nagappan JSS College of Pharmacy, JSS Academy of Higher Education & Research, Ooty, India An Estimation of the binding mode of Ru(II) polypyridyl complexes with DNA using Analytical techniques. Navaneetha Nambigari Osmania University, India LSPR Biosensor with Dual-Channel for Simultaneous Multianalyte Detection Simitha S CMS College(autonomous), Kottayam , Kerala, India
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Application of smartphones as analytical tools Roberto Sáez-Hernández University of Valencia, Spain
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3D PS-MS: 3D printed paper spray ionisation platform coupled to mass spectrometry for automated chemical analyses Leonardo Daniel Soto-Rodríguez Center for Research and Advanced Studies of the National Polytechnic Institute, Mexico LC-MS based characterization of post-transcriptional modification profiles under Fenton reaction induced oxidative stress Satenik Valesyan University of Cincinnati, USA A Turn-on Fluorescent Probe for Detection of In3+ Based on Benzylidene pyridyl semicarbazide derivative: Application in Live Imaging in Zebrafish Mujthaba Aatif A Vellore Institute of Technology, India An immunity screen assessing Covid 19 and vaccincation induced antibody response at point-of-care Kritika Srinivasan New York University, USA Fabrication of flexible semiconductor from amphiphilic N-glycosyl napthalimides using molecular self-assembly Arun Kumar Rachamalla National Institute of Technology Waranigal, India Fabrication of novel nanobiocomposite based on Au modified biopolymer/Zn Metal organic frameworks for neurotransmitter sensing application Nathiya D Alagappa University, Karaikudi, India
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Formulated products under the microscope N.A. Belsey 1,2 , D. Tsikritsis 1 , P. Zarmpi 3 , V. Tyagi 1,3 , A. Maciel-Tabosa 3 , J-L. Vorng 1 , A. Dexter 1 , M.B. Delgado-Charro 3 and R.H. Guy 3 1 National Physical Laboratory, UK; 2 University of Surrey, UK; 3 University of Bath, UK. Confocal Raman spectroscopy is a well-established tool to map chemical distribution in formulated products, for example pharmaceutical tablets. However, for high resolution imaging, or investigating dynamic processes, the relatively long acquisition times to generate 3D maps can be limiting. Stimulated Raman scattering (SRS) microscopy is a valuable new tool to assess formulated products. High resolution 3D chemical images can be acquired in ‘real time’ to reveal ingredient (co-)localization, crystalline phase, impurities and more. In addition, ingredients can be monitored post-application to the skin, to reveal mechanistic information such as penetration pathway and direct visualisation of metamorphosis. 1,2 Due to their non-destructive nature, they can also be performed in tandem with other methods. Acknowledgements: The Analytical Chemistry Trust Fund and the Community for Analytical Measurement Science is gratefully acknowledged for a CAMS Fellowship to N.A.B. This research was funded in part by the U.S. Department of Health & Human Services, Food & Drug Administration (1U01FD006533-01). The National Physical Laboratory is operated by NPL Management Ltd, a wholly owned company of the Department for Business, Energy and Industrial Strategy (BEIS). References
1. G. Saar et al , Molecular Pharmaceutics, 8, (2011) 969-975. 2. A. Belsey et al , Journal of Controlled Release, 174 (2014) 37-42.
INV01
© The Author(s), 2022
Detecting metal-ligand complexes in atmospheric aerosols: analytical challenges and advancements Chiara Giorio 1 , Sara D’Aronco 1 , Valerio Di Marco 2 and Andrea Tapparo 2 1 Yusuf Hamied Department of Chemistry, University of Cambridge, United Kingdom, 2 Dipartimento di Scienze Chimiche, Università degli Studi di Padova, Italy Aqueous phase processing of aerosol can lead to substantial modifications of aerosol chemical, physical and toxicological properties [1]. A process potentially very important in this context is the formation of metal-organic ligand complexes in atmospheric aqueous phases, like fog/cloud droplets and deliquescent aerosol in conditions of high humidity. Such process can increase the solubility of metals, therefore their bioavailability [2], and affect their capability to generate reactive oxygen species in lung fluids once inhaled. We investigated the formation of metal-organic ligand complexes, especially those involving cyanides and small dicarboxylic acids, in urban aerosol collected in the city centre of Padua (Italy), in the Po Valley. Aerosol samples were then characterized for quantification of both metals, using inductively coupled plasma mass spectrometry (ICP-MS), and organic ligands, using ion chromatography (IC) with conductimetric detection. Thermodynamic modelling [3], was used to gain the speciation picture of the equilibria in solution mimicking fog/cloud waters. We assessed the effects of metal-ligand complexes formation on the solubility and solubilisation kinetic of metals from the particles to aqueous solutions simulating fog and rainwater. Preliminary results show that iron, copper, and manganese are present, significantly, in the aerosol in a complexed form with organic compounds. Dissolution kinetics of many metals depended on the chemical form in which they are present in the aerosol, and they were influenced by the environmental conditions during the campaign. Direct detection of metal-ligand complexes was attempted with a wide range of techniques including Mass Spectrometry, Raman spectroscopy, and X-ray Absorption Spectroscopy for which advantages and disadvantages will be discussed. References 1. Decesari, S., Sowlat, M. H., Hasheminassab, S., Sandrini, S., Gilardoni, S., Facchini, M. C., Fuzzi, S., and Sioutas, C. Atmos.Chem. Phys., 17 , 7721‑7731 (2017). 2. Okochi, H., and Brimblecombe, P. Sci. World J., 2 , 767–786(2002). 3. Scheinhardt, S., Müller, K., Spindler, G., and Herrmann H. Atmos. Environ., 74 , 102–109 (2013).
INV03
© The Author(s), 2022
Novel optical biosensors with integrated sample manipulation Ruchi Gupta University of Birmingham, United Kingdom My research vision is to develop self-contained platforms with applications in clinical diagnostics and environmental monitoring. These self-contained platforms must have capabilities to sense/measure and manipulate samples. We have been studying the effect of materials on shaping of light beams to design optical biosensors where interaction between light beams and analytes to be measured is maximised. The research in my group relies on tools and concepts from Chemistry, Physics, and Engineering. For example, we rely on Chemical Sciences to (1) develop hydrogels with required optical and chemical properties, (2) immobilise biorecognition elements that provide sensitivity and selectivity, and (3) photopattern for multiplexed measurements, internal referencing, and sample processing. In this presentation, I will discuss the work done in my group on a type of optical biosensors called leaky waveguides (LW) (Figure 1). I will discuss their applications for measurement of ferritin and its average iron content [1], which can be used for early identification of high-risk trauma patients. LWs are universal biosensors and hence we have been working to extend their applications to a range of protein biomarkers (e.g., vascular endothelial growth factors, lactoferrin) and small molecules. I will then discuss integration of LW biosensors with (1) electrokinetic sample manipulation for reducing analysis time [2] and (2) microfluidic gradient generator for simultaneous quantification and calibration [3]. Subsequently, I will discuss leaky waveguide gratings (LWGs), which were created by photopatterning of biorecognition elements, for internal referencing needed to measure analyte concentration while eliminating effects of changes in sample composition [4]. Finally, I will briefly mention a couple of upcoming research directions in my group.
Figure 1: Schematic of leaky waveguide biosensors and their typical output profile References 1. R. Gupta, N.A. Alamrani, G.M. Greenway, N. Pamme, N.J. Goddard, Analytical Chemistry, 2019, 91, 7366. 2. N.J. Goddard, R. Gupta, Sensors and Actuators B, 2019, 301, 127063. 3. R. Gupta, N.J. Goddard, 25th International Conference on Miniaturized Systems for Chemistry and Life Sciences, MicroTAS 2021, 1553. 4. R. Gupta, N.J. Goddard, Sensors and Diagnostics, 2022. In Press.
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© The Author(s), 2022
Novel gaseous reference materials for calibrating chemical ionisation mass spectrometers Worton, David R., Moreno, Sergi, Hristova, Yoana R., O’Daly, Kieran and Allen, Nick National Physical Laboratory, United Kingdom Proton transfer reaction mass spectrometry (PTR-MS) and selected ion flow tube mass spectrometry (SIFT- MS) are state-of-the-art approaches that allow for rapid and highly sensitive detection of trace volatile organic compounds (VOCs) in real-time 1 . They are based on soft chemical ionization (CI) of the analyte, which minimizes the fragmentation and the difficulty of analysing the spectra, during a distinct reaction time. Hence, compounds analysed can be quantified using the kinetic rate constant k of the reaction between the analyte and the precursor ion. The applications for both techniques spread across several established disciplines from medicine and food science to cleanroom monitoring and environmental research 2 . One of the crucial advantages of stable CI is that it provides a lasting calibration stability. However, although SIFT-MS can measure numerous VOCs at the pmol/mol (parts-per-trillion) levels without individual calibration, the measurement accuracy is ± 25% 3 . The case of PTR-MS is similar as without calibration, the quantification accuracy of compounds with unknown reaction kinetics is approximately 30%, also presuming lack of considerable fragmentation 4 . Although both approaches utilize a similar principle, there are two distinct differences. The first is how the reagent ions are generated. The second one is the energy differences arising from the effective temperature of the reagent ions causing distinctive fragmentation patterns 2 . Therefore, two independent calibration standards with different compositions are required. Following on from collaborations with the PTR-MS and SIFT-MS communities, NPL created two multicomponent gas mixtures in nitrogen matrix with nominal concentrations of 1 and 2 µmol mol -1 , respectively. These gaseous reference materials will aid in the daily validation of the instruments to establish whether they provide a stable response over the whole mass range 3 . The composition of the gas standards is based on three core factors. Firstly, the molar mass of the compounds covers the largest mass to charge ratio (m/z) range currently available for both quadrupole systems. Additionally, all compounds are adequately volatile and stable for a period of at least 1 year. Lastly, their reaction with the precursor ion results in minimal fragmentation which provides excellent routine repeatability. The development of these gaseous standards will allow for standardization between the different user groups for both the SIFT-MS and PTR-MS communities as well as enhanced accuracy (± 5% rsd) for analytes quantification 3 . For more information, please visit: https://www.npl.co.uk/products-services/gas/standards-for-calibrating-ptr-ms- instruments References 1. Breath: Biogenic Origin and Point-of-Care Analysis Approaches. Volatile Biomarkers , 129-154. 2. Lehnert, A.-S., Behrendt, T., Ruecker, A., Pohnert, G., & Trumbore, S. E. (2019). Performance of SIFT-MS and PTR-MS in the measurement of volatile organic compounds at different humidities. Atmospheric Measurement Techniques . 3. Zhu, J. H., Nones, C., Li, Y., Milligan, D., Prince, B., Poslter, M., & Dearth, M. (2017). Ultra-Trace Real Time VOC Measurements by SIFT-MS for VIAQ. SAE International Journal Engines . 4. Holzinger et al. (2019), Validity and limitations of simple reaction kinetics to calculate concentration of organic compounds from ion counts in PTR-MS, Atmos. Meas. Tech. , 12, 6193-6208
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© The Author(s), 2022
Combining high-resolution mass spectrometry with migration testing to evaluate the suitability of Direct Black 19 in inks designed for food packaging Marco Albertini, Marina Santos Domino Printing Sciences PLC, Cambridge (UK) Polyazo dyes are currently the most widely employed dyes. Their relatively simple and robust synthetic pathway, comprising sequential steps of diazotisation and azo coupling, allows to finely tune the properties of the final product in terms of solubility, colour properties, and stability, among others [1]. Direct Black 19 (CI 35255, chemical structure reported in Figure 1a) is an attractive tetrakis-azo dye candidate for ink-jet formulations, mostly because of its water solubility provided by two sulphonic groups and its outstanding colour performances. In the present work, 18 different batches of Direct Black 19 from 6 different manufacturers have been analysed by uHPLC-HRMS. The chromatographic retention of the anionic species, performed in reverse-phase on a C 18 column, has been made possible using ammonium acetate as ion-pairing agent. The coupled detector, a high- resolution Orbitrap TM mass spectrometer, provided the required resolution in the mass-to-charge domain and the additional possibility of performing MS 2 experiments for univocal assignation of the detected species. This investigation revealed the presence of significant amounts of two unknown compounds. Based on HRMS and tandem mass spectrometry data, the proposed structures were the tris-azo and bis-azo species shown in Figure 1b. Their presence can be associated with the synthetic pathway of the dye itself, with the bis-azo species reported as a starting material in the manufacturing of Direct Black 19. The ratio of the three detected components varies significantly among the analysed samples, with potential adverse implications in terms of colour quality and ease of formulation. Although the physical and chemical properties of Direct Black 19 make it a desirable dye for environmentally friendly water-based ink formulations, its potential use for coding and marking of food packaging requires understanding of the migration behaviour of the dye and related compounds. With this goal in mind, we developed a methodology for the migration analysis of polyazo dyes from printed cardboard into dry foods. For this scenario, Tenax ® was selected as food simulant following the European Printing Ink Association (EuPIA) guidelines [2]. The extraction process and solvent selection were adjusted to maximise the recovery of the three azo dyes under investigation. Migration analysis of the detected polyazo species has been performed according to EuPIA guidelines on a trial formulation containing Direct Black 19. The results excluded the migration of any of the three polyazo species into the food simulant, indicating Direct Black 19 as a possible dye for inks for food packaging applications.
References 1. Benkhaya, S. et al. (2020). Helyon, (6) , e03271. 2. EuPIA Guidance on Migration Test Methods for the evaluation of substances in printing inks and varnishes for food contact materials. 2020 (2 nd amendment)
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© The Author(s), 2022
Determining the titratable properties of aqueous and non-aqueous samples by 1H NMR Matthew Wallace, Kevin Lam, Agne Kuraite, Esther Bolarinwa, Nduchi Abiama, Josh Holroyd and Haider Hussain School of Pharmacy, University of East Anglia, UK. Titrations have a wide range of applications, from measuring the acidity of apple juice to studying the ion-binding properties of macromolecules. We have shown that 1 H NMR can have many advantages over conventional potentiometric, conductometric or colorimetric titrations. 1,2 In aqueous samples, the titratable acidity, basicity or carboxyl content can be determined from a single 1 H spectrum just by measuring the chemical shifts of ‘indicator’ molecules. 1 This approach avoids the tedious addition of titrant associated with conventional titrations. Furthermore, the detailed chemical composition of the sample can be determined simultaneously from the same spectrum. I will briefly discuss our published method for aqueous systems 1 and present our latest results on the measurement of the acidity and base content of oils. In situations where the properties of a system must be studied as a function of the sample conditions, for example the pH or ionic composition, our group is developing a new approach to titrations based on 1 H chemical shift imaging (CSI) NMR. 2-4 In our method, acid or salt is diffused into a sample to create a gradient of pH or ionic composition. 1 H spectra are recorded at different positions along the gradient using CSI to provide a comprehensive set of spectra as the conditions are varied. 2,3 Using pH buffer components, we can create programmable gradients in aqueous samples spanning five or more units. Our approach can be used to extract the p K a values of organic compounds with several closely spaced p K a values. These compounds are especially difficult to analyse using conventional titrimetric methods. Finally, I will demonstrate a method to study the affinity of macromolecules for Ca 2+ and Mg 2+ (M 2+ ). 4 In our approach, a solution of macromolecule is layered on top of crystals of M 2+ acetate salt. Dissolution and diffusion of the salt along the sample creates concentration gradients of acetate and M 2+ . The concentration of acetate and free (unbound) M 2+ are measured along the sample by CSI using our published method. 3 Binding of M 2+ to the macromolecule causes a discrepancy between the concentration of M 2+ and acetate, from which the binding affinity can be assessed. The stability of the macromolecule in the presence of M 2+ can be assessed simultaneously by 1 H NMR. Results will be presented for sodium polyacrylate, alginate, polystyrene sulfonate, nanocrystalline cellulose, polyethyleneimine, EDTA and maleate.
Scheme1. Method to assess the affinity of macromolecules for Ca 2+ or Mg 2+ (a) and the base content of lubricating oil (b) by 1 H NMR.
References 1. Wallace, K. Lam, A. Kuraite and Y. Z. Khimyak, Anal. Chem. 2020, 92 ,12789-12794. 2. Wallace, D. J. Adams and J. A. Iggo, Anal. Chem. 2018, 90 , 4160-4166. 3. Wallace, T. Hicks, Y. Z. Khimyak and J. Angulo, Anal. Chem. 2019, 91 , 14442-14450. 4. Wallace, J. Holroyd, A. Kuraite and H. Hussain, submitted.
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Microfluidic sample preparation of mammoth tooth enamel for amino acid dating Laila Patinglag 1 , Marc Dickinson 2 , Kirsty E.H. Penkman 2 and Kirsty J. Shaw 1* 1 Faculty of Science and Engineering, Manchester Metropolitan University, UK 2 Department of Chemistry, University of York, UK Fossil records date back from hundreds to millions of years ago and through dating methods, these preserved remains of life can be arranged chronologically. This is crucial in reconstructing evolutionary history and understanding responses to environmental changes that can aid with modern conservation efforts and addressing climate change 1 . Radiocarbon dating is limited to ~50,000 years but amino acid racemization allows direct dating of calcium carbonate-based biominerals (e.g. bone and teeth) over quaternary timescales (~2.5 million years) 2 . Amino acid dating measures the D/L ratio of intra-crystalline amino acids trapped within fossil samples and therefore protected from the external chemical environment for the duration of diagenesis. However, current amino acid dating methodology relies on specialist laboratory equipment, relatively large sample sizes and lengthy processing times 3 . By exploiting the advantages of miniaturization, microfluidic systems are an attractive alternative to these current methods. Here, we demonstrate a microfluidic approach for sample preparation to isolate the intra-crystalline amino acids from mammoth tooth enamel. Using a microfluidic device, sample size was reduced from ~30 mg to 1 mg, which gives an opportunity to analyse a wider range of fossils, particularly as a less destructive method for precious samples. Isolation of the intra-crystalline amino acids was carried out by oxidation, with comparable results achieved in 2 hours compared to the traditional method of 72 hours. Results showed a marked improvement to the corresponding macroscale conventional method in terms of sample size and oxidative treatment time. Miniaturization did not significantly affect the yield and composition of the extracted intracrystalline amino acids, especially the four key amino acids (Asx, Glx, Ala and Phe). This microfluidic methodology has the potential to enable sample treatment on site and operate a less destructive sampling procedure for precious fossil samples. References 1. Fordham et al., Using paleo-archives to safeguard biodiversity under climate change, Science, 369, 6507 (2020). 2. Demarchi, Amino acid racemization dating, Encyclopedia of Earth Sciences Series, 13-26, (2015).Dickinson et al., A new method for enamel amino acid racemization dating: A closed system approach, Quaternary Geochronology, 50, 29-46 (2019).
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© The Author(s), 2022
Development of electrochemical Immunosensor for Detecting PCBs (polychlorinated biphenyls) in the Environment Samia Alsefri,Thanih Balbaied and Eric Moore* Sensing & Separation Group, School of Chemistry and Life Science Interface, Ireland* Polychlorinated biphenyls (PCBs) are a class of manmade chemical substances that are very harmful to humans. Due to the widespread distribution of PCBs in the environment, as well as their toxicity, which may result in major diseases in living organisms such as cancer, the development of a device for the detection of PCBs in the environment is essential. High-resolution gas chromatography with ion capture and mass spectrometric detection methods have been shown to be reliable detection technologies, but costly and time consuming. As a result, the screening of large numbers of samples has been limited and supplemental methods are required necessitating tests to determine ELISA as a feasible alternative. This laboratory research project critically reviews ELISA as a laboratory tool for the detection of PCB in Environmental samples. Also, an electrochemical immunosensor for the determination of Aroclor 1254 was fabricated. polyclonal primary anti-PCB antibodies were immobilized onto a gold screen-printed electrode with the purpose of creating an electrochemical immunosensor for the detection of Aroclor 1254. It was modified with 11-mercaptoundecanoic acid (11-MUA) and the activation of the carboxylic acid terminal was performed by cross-linking 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide (EDC) and N-hyrodsuccinmide (NHS) on the electrode surface. Cyclic voltammetry, electrochemical impedance spectroscopy (EIS), linear sweep voltammetry, atomic force microscopy (AFM), scanning electron microscopy (SEM), and contact angle measurement were employed to characterize SAM development on the gold electrode. Using a competitive assay, a 0.09 ng/mL−1 limit of detection and a linear range of 0.101–220 ng/mL−1 were determined. The self-assembled monolayers (SAM) were successful in encapsulating the PCBs on the immunosensor. The electrochemical detection showed better resolution when compared to traditional methods such as the ELISA optical technique. The novel electrochemical immunosensor approach described here can offer rapid sample screening in a portable, disposable format and contribute to preventing PCB pollution [1]. By implementing immunoassay techniques in an application for lab-on-chip, the PCBs detection in soil will be developed with high specificity and sensitivity. References 1. Alsefri, S.; Balbaied, T.; Moore, E. Electrochemical Development of an Immunosensor for Detection Polychlorinated biphenyls (PCBs) for Environmental Analysis. 2021 , doi:10.3390/chemosensors9110307.
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