Eurachem Scientific Workshop - Data - Quality, Analysis and Integrity
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Eurachem Scientific Workshop Data - Quality, Analysis and Integrity 14th & 15th May 2018 Dublin Castle, Ireland DELEGATE NAME
[ Contents ] Conference Information 4 Welcome Message 6 Conference Committee 7 Workshop Programme 8 Invited Speakers 10 Conference Sponsors 18 Floor Plan 20 Abstracts 21 Get Social on Twitter FREE Wi-Fi Follow the event on twitter There is free Wi-Fi using @eurachem2018. throughout the venue. During the event join the Username DC_Conference discussions using the and password May-2018 hashtag #Eurachem2018 @eurachem2018 3
[ Conference Information ] Ship Street Gate 12 15 7 1 Dublin Castle Ticket Office 6 2 State Apartments 1 3 Viking & Medieval Excavation 8 4 Chapel Royal 9 5 2 5 Medieval Tower 6 Dubhlinn Gardens 10 7 Coach House Gallery 4 14 8 Terrace Café 13 9 Hibernia Conference Centre 3 10 Bedford Hall 11 Printworks Conference Centre 12 Chester Beatty Library Cork Hill 13 Revenue Museum 11 Gate 14 Revenue Commissioner 16 15 Assay Office 16 Garda Museum Palace Street Gate Conference Venue By Tram (Luas) The conference will take place in the The closest Luas stops are Westmoreland Hibernia Conference Centre located within and Trinity. The next stops are St Stephen’s Dublin Castle. There are three entrances to Green on the Green Line and Jervis on the Dublin Castle. The Ship Street Gate entrance Red Line. or the Cork Hill Gate entrance are the closest to the conference centre (please see the By Car map above). Once inside the courtyard Please note there is no visitor parking of Dublin Castle the Hibernia Conference available on site. The nearest public car parks Centre is located in the Upper Yard of the are Q-Park Christchurch and Park Rite Drury Castle (No 9 on the map). Street. Address: Dame Street, Dublin 2, Ireland At the Conference Find Dublin Castle Registration By Bus The Registration desk will be located on the Buses stopping on nearby George’s Street: ground floor level and will be open during 9, 14, 15, 15A, 15B, 16, 65, 68, 83, 122, 140 the conference from 8.30am on Monday Buses stopping on nearby Dame Street: 13, 14th May. When you arrive at Dublin Castle 27, 40, 49, 54A, 56A, 77A, 123, 150, 151, 747 Conference Centre, please ensure that you go to the registration desk to check in and collect your name badge. 4 www.eurachem2018.com
[ Conference Information ] Poster Set-Up Conference Dinner All posters need to be displayed by 10.00 The conference dinner will be held in the on Monday 14th May in the designated area renowned Guinness Storehouse, located in near the registration desk. Poster presenters the heart of the legendary St. James’s Gate will be required to be at their posters for the Brewery in Dublin on Monday 14th May. reception and poster session on Monday 14th Please arrive between 19.15 and 19.45 to May from 17.00 - 18.00. allow time to follow the story of Guinness. This self-guided tour can take up to 20 Poster Pack-Down minutes. All posters need to be removed from the poster boards by 17.00 on Tuesday 15th May. Visitors are asked to enter the building from All posters must be removed by this time the cobbled entrance situated on Market otherwise they will be disposed of. Street (in through the large black Guinness Gates). Once you have been through the Poster Session tour you will then be guided to the Arrol Delegates are encouraged to attend the Suite on the 2nd floor where you can poster session on Monday 14th May at 17.00 - learn to pull the perfect pint of Guinness. 18.00. Refreshments will be provided. Dinner will commence at 20.00. (This event is included in the Eurachem Scientific Exhibition Workshop registration fee). The exhibition will be open during the morning and afternoon coffee breaks and All delegates who have booked to attend the lunchtimes. We ask that you take the time to conference dinner are required to arrange visit the stands. their own way to and from the dinner venue. Please see options below. Refreshments Coffee breaks will be served each day on Options on how to get to the Guinness the lower ground floor outside the main Storehouse: conference hall. Lunch will be provided each day and will be served in Castle Hall. Walk with the group, departing from Palace Street Gate (marked on the map) at 19.00 Mobile Phones sharp, walking time 25 minutes. We kindly ask all delegates to keep their mobile devices turned off or on ‘silent’ mode or Make your own way there (a map & trail during all presentations. will be provided at the workshop). Twitter: or Take the bus. From Dame Street (outside You can join the Twitter conversation: Dublin Castle) the following buses will take @eurachem2018 you to the venue, 13, 40 & 123. Wi-Fi: or Take a taxi which can be flagged in the There is complimentary Wi-Fi available to street, collected at a rank or ordered using delegates throughout the conference centre. the MyTaxi app. The fare from Dublin Castle Username DC_Conference and password to the Guinness Storehouse should be less May-2018 than 10euro. @eurachem2018 5
[ Welcome Message ] Dear Colleagues, Welcome to Dublin Castle! Eurachem Ireland, in conjunction with the know the great community of people you Eurachem Education and Training Working are working alongside across Europe. Please Group (ETWG), are delighted to be hosting make use of the times during lunch, coffees, the 2018 Eurachem Workshop, exploring the poster session and the conference dinner topics around Data – Quality, Analysis and which are dedicated to networking and Integrity, here in Dublin. This workshop scientific discussion. takes place in conjunction with the General Assembly, the flagship annual meeting of We would like to thank both the local Eurachem. Our Cypriot colleagues hosted a organising and the scientific committees successful and insightful workshop in 2017, who have been particularly supportive. We and we are delighted to build on this success would also like to acknowledge the help in Dublin 2018. It is a great honour for us to and support of Happenings, our conference welcome Eurachem back to Dublin, 21 years organisers, who have pulled together the since we last hosted the General Assembly, wonderful event you are participating in this back in 1997. week, and Fáilte Ireland, who supported our bid to bring Eurachem 2018 to Dublin. The programme for Eurachem 2018 is packed full with oral, flash and poster Finally, we’ll leave you with some relevant presentations around a diverse range of trivia - A Guinness brewer developed the topics. Given the short time we have for famous statistical analysis tool, the students this meeting, we have tried to maximise t-test. Who was this? Enjoy the tour on the the number of presentation slots, making a way to the conference dinner to find out! fairly intense and hopefully rich programme. Enjoy the meeting and many thanks for your However, as importantly, we hope that this support, meeting will afford you the time to get to Assoc. Prof. Blánaid White, Vicki Barwick, Scientific Workshop Chair Education & Training Working Group Chair Dr. Hugh Fay, Barbara O’Leary, Eurachem Ireland Vice-Chair Eurachem Ireland Chair 6 www.eurachem2018.com
[ Conference Committee ] Scientific Local Organising Committee Committee Vicki Barwick UK Vicki Barwick UK Patrice Behan Ireland Patrice Behan Ireland Oktay Cankur Turkey Helen Cantwell Ireland Helen Cantwell Ireland Hugh Fay Ireland Eugenia Eftimie Totu Romania Rosemary Hayden Ireland Hugh Fay Ireland Sean Hyland Ireland Rosemary Hayden Ireland Sean McGowan Ireland Michael Koch Germany Ted McGowan Ireland Ted McGowan Ireland Colmán Ó’Ríordáin Ireland David Milde Czech Republic Barbara O'Leary Ireland Brian Murphy Ireland Blánaid White, Chair Ireland Michele O'Connor Ireland Barbara O'Leary Ireland Elizabeth Prichard UK Alessandra Rachetti Austria Lorens Sibbesen Denmark Kyriacos Tsimillis Cyprus Wolfhard Wegsheider Austria Blánaid White, Chair Ireland Alex Williams UK Perihan Yolci Ömeroğlu Turkey @eurachem2018 7
[ Workshop Programme ] Day 1 - Monday May 14th Theme “Current best practice/Where are we now?” Aoife Morrin, Insight Centre, DCU, Ireland and Vicki Barwick, LGC, UK: 9:00 - 10:00 ‘(Re)introduction to statistics: dusting off the cobwebs’ 8:30 - 10:00 Registration, Coffee & Exhibition Welcome and Opening Address 10:00 - 10:15 Ita Kinahan, The State Laboratory, Ireland Session 1: Data Quality - Chaired by: Helen Cantwell Stefano Cappe, Data Management Team Leader, DATA Unit, European Food 10:15 - 11:00 Safety, Italy: ‘Can we quantify the quality of the data?’ Ricardo Bettencourt da Silva, FCUL - University of Lisbon: ‘Setting data 11:00 - 11:40 requirements’ David Milde, Palacky University, Czech Republic: Traceability, validation and 11:40 - 12:00 measurement uncertainty - 3 pillars for quality of measurement results 12:00 - 13:00 Lunch & Exhibition Session 2: Data Analysis - Chaired by: Hugh Fay Bertrand Colson, QuoData, Germany: ‘Valid machine learning algorithms for 13:00 - 13:40 multiparameter methods’ Perihan Yolci Ömeroğlu, Uludag University, Turkey: Importance of sampling 13:40 - 14:00 step to interpret analytical results in food safety analysis Stephen Ellison, LGC, UK: Applications of robust estimators of covariance in 14:00 - 14:20 examination of inter-laboratory study data 14:20 - 14:40 Coffee & Exhibition Session 3: Data Integrity - Chaired by: Seán Hyland Kyriacos C. Tsimillis, Division of Quality Assurance, Pancyprian Union of 14:40 - 15:20 Chemists, Cyprus: ‘Requirements of the accreditation standards’ 15:20 - 15:40 Janine Arvizu, United States: A process for assessment of forensic data integrity Freek Varossieau, Senior Product Specialist, Lab Informatics at Agilent 15:40 - 16:20 Technologies: ‘Data Integrity in CDS’ Laura Gonzales-Macia, Osasen Sensores SL, Spain: Validation steps 16:20 - 16:40 for a Point-of-Care (POC) diagnostic device: from prototype to market 16:40 - 17:00 Flash Presentations 17:00 - 18:00 Poster and Networking Session 19:30 Conference Dinner at the Guinness Storehouse 8 www.eurachem2018.com
[ Workshop Programme ] Day 2 - Tuesday May 15th Theme “Risks and emerging challenges/Where to go from here?” Session 1: Data Quality - Chaired by: Ted McGowan Bertil Magnusson, RISE (Research Institute of Sweden) and Trollboken AB: 9:30 - 10:10 ‘Revised internal QC from NORDTEST’ Dinesh Kapu, Athlone Institue of Technology, Ireland: A correlation of 10:10 - 10: 30 the physical attributes of a potent anti-onychomycotic dosage form with microbiological performance. 10:30 - 11:00 Coffee & Exhibition Session 2: Data Analysis - Chaired by: Patrice Behan Wolfhard Wegscheider, University of Leoben, General and Analytical Chemistry, 11:00 - 11:40 Austria: ‘Multivariate analysis (chemometrics) - quality of multivariate calibration’ Saorla Kavanagh, Dublin City University, Ireland: Assessing the relationship 11:40 - 12:00 between honey chemistry and landscape composition 12:00 - 13:00 Lunch & Exhibition Session 3: Data Integrity - Chaired by: Colmán Ó'Ríordáin Ilya Kuselman, Independent Consultant on Metrology, Israel: ‘Risks of a 13:00 - 13:40 false decision on conformity of a multicomponent material and quality of chemical analytical results’ Alessandra Rachetti, Montanuniversität Loeben, Loeben, Austria: Fake Data- 13:40 - 14:00 Rationale, Detection and Implications Session 4: Breakout Sessions Parallel Breakout Sessions 14:00 - 15:20 Data Quality Data Analysis Data Integrity 15:20 - 15:40 Coffee & Exhibition 15:40 - 16:00 Feedback from Breakout Sessions Session 5: Closing Session Ruth Morgan, UCL, UK: ‘Future challenges for data: interpretation, 16:00 - 16:40 application, communication’ 16.40 - 16.50 Closing Address @eurachem2018 9
[ Conference Chair ] Blánaid White Blánaid White is an Associate of molecular mechanisms Professor in the School of which initiate and propagate Chemical Sciences in DCU oxidative stress, particularly and is Associate Dean for that which leads to DNA Teaching and Learning in the damage. Faculty of Science and Health. A further research focus is Her research interests focus the development of analytical on the development of platforms. She coordinates intelligent analysis tools and the Interreg-funded project the application of analytical Monitool, which seeks chemistry for the investigation to develop new tools for of chemical and biochemical monitoring the chemical processes in the world around status in transitional and us. A primary focus of her coastal waters under the research is the elucidation Water Framework Directive. 10 www.eurachem2018.com
[ Invited Speakers ] Aoife Morrin focus has been on responsive Associate Professor, School of materials for low-cost Chemical Sciences, INSIGHT sensing. She is funded by Centre for Data Analytics, Science Foundation Ireland National Centre for Sensor for a work programme on Research wearables and epidermal sensing as a means to collect Aoife Morrin obtained her PhD health diagnostic data. She, in electroanalytical chemistry in collaboration with Prof. in 2004 at Dublin City Dermot Diamond, has co- University (DCU) under Prof. authored the book ‘Advanced Malcolm Smyth. Following Data Processing using her PhD she gained post- Microsoft Excel’. Their book doctoral experience at the Sciences at DCU as lecturer in gives an overview of how National Centre for Sensor Analytical Science in 2008. basic and advanced statistical Research at DCU. She took methods can be used in the up an academic position She has an active research teaching and practice of the in the School of Chemical group where a lot of her analytical sciences. Vicki Barwick with responsibility for the Head of Commercial Training, development and delivery of Science & Innovation Division, quality assurance training. LGC, UK She has worked in education Vicki graduated with a and training in relation to degree in chemistry from the analytical measurement University of Nottingham in for almost 20 years. Vicki 1990. She began her career is actively involved in the as an analytical chemist at Eurachem network and LGC (formerly the Laboratory is currently Chair of the of the Government Chemist) Education and Training working in the area of Working Group and a member consumer product safety. She is currently the head of of the Method Validation commercial training at LGC Working Group. @eurachem2018 11
[ Invited Speakers ] Ita Kinahan international analytical affairs State Chemist, The State and the State Chemist has Laboratory, Ireland enforcement and referee status under various Acts The State Laboratory is a of the Oireachtas and their scheduled office under the implementing regulations. aegis of the Department The Laboratory provides of Public Expenditure and representation for client Reform which provides a Government Departments at comprehensive analytical EU meetings. and advisory service to Government departments and The State Laboratory is a offices, thereby enabling them designated EU National to implement and formulate spirits or possession of illegal Reference Laboratory for the technical aspects of medicines. residues of a wide range of national and EU legislation. veterinary medicines in food Analyses for the presence of of animal origin; for additives The State Laboratory alcohol and drugs assist the for use in animal nutrition; for undertakes chemical analyses Coroners to determine the dioxins and polychlorinated for a variety of different cause of deaths, e.g. in cases biphenyls (PCBs); and for purposes which include of alcohol / drug overdoses, mycotoxins and heavy monitoring the quality and while, in the Customs area, metals in animal feed. It has safety of Irish food and analysis can show whether also been designated as the prosecuting fraud e.g. illegal additional duties or fines responsible Irish body for use or laundering of marked may be payable. Staff are traceability of measurement diesel, sale of counterfeit actively involved in EU and in chemical metrology and bio-analysis. Stefano Cappe The collected data provide Data Management Team the basis for many EFSA risk Leader, DATA Unit, European assessment works in the Food Safety above areas. S. Cappe is responsible for the His main work is around data team “Data management” in collection, data integration, the “Evidence management” data quality, data warehouses unit of EFSA. The team is in and business intelligence to charge of the data collections support data analysis and of chemical contaminants, risk assessment. From 2001 additives, pesticide and to 2007 he worked in EMA veterinary medicinal products (European Medicines Agency) residues, zoonoses and in the development of the antimicrobial resistance, European pharmacovigilance molecular typing. system. 12 www.eurachem2018.com
[ Invited Speakers ] Alex Williams Eurachem working group on Alex Williams, formerly the UK Uncertainty Evaluation and Government Chemist. Alex Traceability and is joint editor is a proposer and founder of the Eurachem guides on, member of Eurachem. Uncertainty, Traceability, He is a member of the Compliance and Setting Target Uncertainty. Ricardo Bettencourt Eurachem working group da Silva on Qualitative Analysis Environmental and a member of the Biogeochemistry Group - Eurachem working group on Centro de Química Estrutural Measurement Uncertainty and (CQE@FCUL), University of Traceability of Eurachem. Lisbon He is co-editor of the After working in accredited Eurachem/CITAC guide laboratories as analyst and for Setting the Target consultant for 15 years, Measurement Uncertainty. Ricardo started a research His research interests are and teaching career at the Metrology and Examinology University of Lisbon. Since and in training staff of in chemistry which are the 2002 he has collaborated with laboratories. Ricardo is sciences of measurements the Portuguese Accreditation currently the secretary of and qualitative analysis in Body, as technical assessor, CITAC, a member of the chemistry, respectively (http:// executive board, chair of the webpages.fc.ul.pt/~rjsilva/). @eurachem2018 13
[ Invited Speakers ] Bertrand Colson solutions and powerful web QuoData, Germany applications. Bertrand Colson is an As an expert in method experienced data scientist development and validation, involved in a variety of he contributes to several projects focusing on analytical projects in international quality assurance in the standardization e.g., to fields of food safety, process ISO/TC 34/SC 9/WG 2, a validation, forensics, and working group developing diagnostics. an international standard for validation of methods in the He develops and validates field of food safety. novel approaches for data applying machine learning analysis and interpretation by techniques to realize tailored Kyriacos C. Tsimillis others as a member of peer Division of Quality Assurance, evaluation teams. Pancyprian Union of Chemists. Since 1997 he represents the Pancyprian Union of Chemists Kyriacos Tsimillis holds a BSc (PUC) in Eurachem, including and a PhD in chemistry from a two-year period as its the University of Athens where Chair and for many years as he was later a lecturer of a member of the Executive physical chemistry. Committee; he is the author of research papers and review Since 1982 he has been articles and a co-author of involved in standardization books on Quality. Since 2014 and certification activities in (Director 2009-2013). he is a member of the Division Cyprus and for twelve years He participated in the of Quality Assurance of the in accreditation activities activities of EA, among PUC. 14 www.eurachem2018.com
[ Invited Speakers ] Freek Varossieau Phase-I and II studies and Senior Product Specialist: Phase-I studies in patients. Lab Informatics at Agilent Technologies In 1990 Freek joined Perkin- Elmer responsible for support Freek graduated in 1977 as a contracts and expanded this clinical chemist and worked to LIMS and networked CDS. for 10 years at the Netherlands At Agilent Technologies Freek Cancer Institute in New Drug currently holds a network Development for the EORTC, specialist position for CDS, focusing on pre-clinical SDMS and ELN in Europe. Bertil Magnusson with analysis and quality in RISE (Research Institute of measurements including Sweden) and Trollboken AB. accreditation, quality control, validation, measurement Bertil started as a marine uncertainty and decision chemist looking for traces making. of metals in the Oceans in the 70’s. After his PhD he A major part is teaching joined a chemical company, and taking part in writing AKZO-NOBEL, and worked guidelines from e.g. Nordtest there as a specialist in and Eurachem. In 2016 he analytical chemistry mainly started a small company with spectroscopy (XRF, XRD, supporting labs with quality in ICP) and wet chemistry. In RISE (Research Institutes measurement, 2002 Bertil joined SP, now of Sweden), he is working www.trollboken.se. @eurachem2018 15
[ Invited Speakers ] Wolfhard Wegscheider Chemistry - ASAC. In 2010 Professor of General and he was appointed a Fellow Analytical Chemistry at the of the International Union of Montanuniversitaet Leoben, Pure and Applied Chemistry Austria. (IUPAC). W. W. received his education He is a consultant to the from the Graz University Austrian Federal Ministry of Technology majoring in for Agriculture, Forestry, technical chemistry with a Environment and Water specialisation in biochemistry Management and a lead and food chemistry. His auditor in the Austrian diploma thesis and doctoral Accreditation of Laboratories thesis were in analytical and Eurachem where he is System. Presently he is chair chemistry with an emphasis also a founding member of the Board of Trustees of on trace analysis and of the Working Group on OeAD GmbH, the Austrian environmental analysis. Education and Training and Agency for International of the Working Group on Cooperation in Education and W.W. is a member of several Measurement Uncertainty Research. W.W. is a member learned societies such as and Traceability. He is of the Statistics Committee GDCh, GOECh, Co-operation currently is a Member of the of AOAC International for the on International Traceability in Board of Directors of the period 2016-2019. Analytical Chemistry (CITAC) Austrian Society of Analytical Ilya Kuselman From 1991 to 2014 he was Independent Consultant on a Director of the National Metrology, Israel. Physical Laboratory of Israel. Now Ilya is an independent Ilya Kuselman received his consultant on metrology in Ph.D. in inorganic chemistry Israel. from Kalinin State University, and his D.Sc. in analytical He has published more than chemistry - from the R&D 200 papers on metrology and Institute for Rare Metal quality in analytical chemistry. Industry, Moscow, Russia. Ilya is a member of CITAC, ISO/REMCO and IUPAC From 1971 to 1990 Ilya was Analytical Chemistry Division. firstly a researcher before of Non-ferrous Secondary becoming Head of Metrology Metals, Donetsk, Ukraine, in the Chemistry Division USSR. of All-Union R&D Institute 16 www.eurachem2018.com
[ Invited Speakers ] Ruth Morgan Morgan has received the Professor Ruth Morgan is the PW Allen Award from the Founder and Director of the Chartered Society of Forensic UCL Centre for the Forensic Sciences for best publication Sciences and Professor of in the Chartered Society of Crime and Forensic Science Forensic Science journal at UCL. ‘Science and Justice’ in 2006 and 2017. The Centre facilitates a network of researchers from She sits on a number of a wide range of different advisory bodies including disciplines, to enable a groups at the Home Office strategic and multidisciplinary and the Knowledge Transfer research programme in research group is focussed Network, and is the Vice Chair collaboration with external on developing the field of of the London Geological partners and forensic forensic science evidence Society Forensic Geoscience science stakeholders. Her interpretation. Professor Group. @eurachem2018 17
[ Sponsors/ Exhibitors ] Gold Sponsors Agilent Agilent is a leader in Pharmaceutical, Life Sciences, Diagnostics, and applied markets. The company provides laboratories worldwide with instruments, services, consumables, applications and expertise, enabling customers to gain the insights they seek. Agilent has about 13500 employees globally and had revenues of $4.47 billion in fiscal year 2017. Agilent Tel.: 01 605 8324 customercare_ireland@agilent.com www.agilent.com Agilent Technologies Ireland Ltd Unit 3 Euro House, Euro Business Park, Little Island Cork, Ireland QuoData QuoData is based in Dresden and Berlin and provides statistical expertise and consulting services to support industry, research and government in quality assurance and process optimization. They specialize in proficiency testing, validation of measurement methods, experimental and sampling design. Utilizing state- of-the-art data science methods and novel approaches for data analysis and determination of measurement uncertainties, QuoData develops software solutions, online platforms and provides expertise to an international clientele. The interdisciplinary Data Science team of QuoData has been involved in the design and the evolution of proficiency tests and validation studies for more than 20 years in the fields of environmental issues, food safety, diagnostics, material research and more. QuoData Tel.: +49 351 40 28 867 0 info@quodata.de www.quodata.de/en QuoData GmbH, Quality & Statistics, Prellerstraße 14 01309 Dresden, Germany 18 www.eurachem2018.com
[ Sponsors/ Exhibitors ] Silver Sponsors Anton Paar Anton Paar produces high-end measuring and laboratory instruments for industry and research. It is the world leader in the measurement of density, concentration and CO2 and in the field of rheometry. Other areas of specialty are: petroleum testing, microwave synthesis, viscometry, polarimetry, refractometry, x-ray scattering, sample preparation and surface characterization. The core competence of Anton Paar - high-precision production - and close contact to the scientific community form the basis for the quality of Anton Paar’s instruments. Anton Paar’s strong sales network in more than 110 countries guarantees customers rapid support and answers to their application and service queries. Anton Paar GmbH Anton Paar Ltd Anton-Paar-Str. 20 Unit F, The Courtyard A-8054 Graz St Albans, AL4 0LA Austria UK Tel.: +43 (0) 316 257-0 Tel: +44(0)1992514730 Fax: +43 (0) 316 257-257 info.gb@anton-paar.com info@anton-paar.com www.anton-paar.com www.anton-paar.com BIPEA Provider of proficiency testing programmes in microbiology, chemistry and physics. Created in 1970, BIPEA is a nonprofit organization providing proficiency testing programmes and reference materials for laboratories concerned by quality control and analytical accuracy. Present in more than 120 countries, services cover different fields like food, feed, drinks, waters, soils and cosmetics. BIPEA is certified to ISO 9001 by the Lloyd’s Register Quality Assurance and accredited by COFRAC according to the ISO/ IEC 17043 standard for the organization of proficiency testing programmes (scope 1-1495 available on www.cofrac.fr). Today BIPEA provide a service to over 2000 laboratories. Feel free to contact BIPEA - www.bipea.org @eurachem2018 19
www.eurachem2018.com ENTRANCE CONFERENCE Table 1 Table 2 Table 3 Table 4 Tea & Coffee EXHIBITION AREA POSTER AREA EXHIBITORS Key ] Table 1 Floor Plan Table 2 Table 3 Table 4 [ 20
[ Abstract Index ] Lecture (L) Contributed Communication (CC) Poster (P) @eurachem2018 21
[ Abstracts ] L02 Can we quantify the quality of the data? Cappè S1 Evidence Management Unit (EFSA) 1 EFSA is mandated1 to collect data to support results are shared with the user community (the risk assessment activities. The Evidence data providers) and with governance bodies Management Unit is responsible for collecting responsible for the data quality. The setting up data in several areas (contaminants, additives, of a governance process is essential to guide zoonoses, pesticide and veterinary medicines the investment on data quality in a sounding residues) from Member States’ competent and cost-effective manner. They control the authorities, academia and industry. This specific investments to improve data quality: information is used by the unit to assess dietary e.g. new validation rules, training for data exposure to chemicals and deliver annual providers change to data quality objectives reports. The availability of data has been placed and KPIs. This approach is currently piloted in at centre of EFSA 2020 strategy2, setting up EFSA to quantify the quality of the data received strategic objectives to widen and open the data from the domains describe above. The case of at the basis of EFSA’s scientific advice process. analytical data on contaminants is here used Within this effort, data quality is a fundamental as an example to show how to define data component, guaranteeing the “fitness for quality objectives and the related KPIs. The purpose” of the collected data for the risk development of these indicators was developed assessment process, as also clarified in the in strong collaboration with the national outcome of EFSA Prometheus project3. organizations providing this data to EFSA and was piloted through a grant agreement We often define data as of “good” or including five Member States institutions. The “poor” in quality. In the past years EFSA and data quality measures have been integrated MSs were fully engaged on data quality, in the EFSA Scientific Data Warehouse. With improvements were obtained through the use this example it is also possible to highlight the of data standardisation with Standard Sample limitations of the current approach and the Description4, grants to support electronic lessons learnt. transmission, automatic validation rules, training of data providers, annually revised 1. Article 33 of Regulation (EC) No 178/2002 guidance documents, and the constant 2. EFSA 2020 Strategy, available at https://www. update of standard terminologies. Based efsa.europa.eu/sites/default/files/151008.pdf on this experience EFSA decided to adopt 3. Prometheus (Promoting Methods for a quantitative approach on quality in order Evidence Use in scientific assessment to better focus its investments and initiate a described in EFSA (European Food Safety process of continuous improvement. Authority), 2015. Scientific report on Principles and process for dealing with data As for quality in general, the process starts with and evidence in scientific assessments. EFSA the definition of the data quality objectives as Journal 2015;13(5):4121, 35 pp. doi:10.2903/j. defined by the data users and complemented efsa.2015.4121 by in-depth analysis of the data (data quality 4. EFSA (European Food Safety Authority), profiling). Once the objectives are clarified, 2013. Standard Sample Description ver. 2.0. it is essential to define measurable Key EFSA Journal 2013;11(10):3424, 114 pp., Performance Indicators (KPIs) and the expected doi:10.2903/j.efsa.2013.3424 targets. The KPIs are regularly acquired and 22 www.eurachem2018.com
[ Abstracts ] L03 Setting data requirements da Silva R1, Williams A2 Centro de Química Estrutural (CQE@FCUL) University of Lisbon, Lisbon, Portugal, 2Eurachem 1 A prime requirement is the reliable associated with a particular sample or similar and accurate collection of all the data samples, but also to meet possible future needs associated with the sample from its arrival is discussed. in the laboratory, through the measurement process, to the final report to the customer. A The above is dealing with specifying the Laboratory Information Management System data required by the laboratory to produce a (LIMS) provides a facility for doing this and, satisfactory result and report. A much wider if well designed, eliminates the need for any problem is how to structure this data so that manual transcription of data and by using, for not only can data from a specific sample be example, barcoding reduces the possibility of retrieved but the data can be used for much errors when manually entering information. wider applications, for example. However, it is still necessary to determine what data is required particularly for the • What percentage of samples showed non- measurement process. compliance, subdivided by types of samples e.g. food, environment and even subdivided This presentation concentrates on the further types of food, environment measurement data required to ensure that contaminants. This information can be the measurement result is fit for purpose, useful, for example, to redefine the target a requirement that is addressed during measurement uncertainty. measurement procedure validation but should also be checked in routine measurements. • Comparison of the uncertainty achieved as a function of the procedure, type of sample, As an example, setting the data requirements approach used for uncertainty evaluation, to achieve the target measurement uncertainty cost of analysis et cetera. will be discussed. This includes determining the number of replicate signals or analytical Structuring the data to be able to carry out portions, the number of points on the such analysis is quite a problem for just a single calibration curve, and the uncertainty of used laboratory, since it is not known what future reference materials. Also discussed are the applications might be desirable. In addition, it is requirements for the traceability of the values wider issue if such analyses want to be carried of the reference materials used and how the out for example across accredited laboratories data is processed to check that the required or any other group laboratories such as within uncertainty has been achieved. Eurachem. Additionally, the issue of structuring the data, not only to meet the management needs @eurachem2018 23
[ Abstracts ] L04 Data integrity: Requirements of the accreditation standards Tsimillis K1 1 Division Of Quality Assurance, Pancyprian Union Of Chemists, Nicosia, Cyprus The requirements for the competence of [2] for “information systems”. Both standards laboratories are described in two standards, provide for the laboratory information namely ISO/IEC 17025:2017 [1] and ISO management system(s) used for the collection, 15189:2012 [2]. The former applies to all processing, recording, reporting, storage or laboratories except to medical laboratories retrieval of data; the standards also provide where the latter is the most appropriate. for the need for validation for functionality of After the new standard ISO/IEC 17025 [1], these systems including the proper functioning laboratory activities may include, further to of interfaces within the laboratory information testing and calibration, sampling associated system(s) before introduction as well as with subsequent testing or calibration. These whenever changes are made. The standards standards are the ones used by accreditation specify certain requirements with regard to bodies in the assessment of laboratories the protection from unauthorized access, for their accreditation. This is why the term against tampering and loss, inappropriate “accreditation standards” is used throughout environmental conditions and other factors this presentation. The requirements of these which may affect the integrity of data and standards include specific references to data, information. Particular requirements are also their protection and integrity. This presentation set regarding documentation and personnel for refers to the requirements of the accreditation the management of the information system(s). standards for laboratories in a comparative Particular requirements are set for cases when way. According to ISO 9000 [3], data is defined a laboratory information management system is as facts about an object i.e. an entity, an item, managed and maintained off-site or through an anything perceivable or conceivable. This may external provider. In general, the two standards include among others a product, a service, a set requirements for data integrity in a similar process, a person, an organization, a system, way; however, ISO 15189 [2] addresses these a resource. Data is also the primary product of issues in a way that reflects the particular needs laboratory work and represents the basis on of the sector dealing with personal data of the which results, reports and certificates can be patients. issued and opinions and interpretations and statements of compliance can be reported. The recently published ISO/IEC 17025:2017 [1] 1. ISO/IEC 17025 (2017) General requirements introduces additional provisions compared to for the competence of testing and the 2005 edition for the control of data and calibration laboratories. information management. According to this standard, “laboratory information management 2. ISO 15189 (2012) Medical laboratories – system(s)” includes the management of Requirements for quality and competence data and information contained in both computerised and non-computerized systems. 3. ISO 9000 (2015) Quality management Similar is the definition given in ISO 15189 systems – Fundamentals and vocabulary. 24 www.eurachem2018.com
[ Abstracts ] L06 Revised internal QC from 'NORDTEST’ Magnusson B1 1 RISE, Research Institutes of Sweden and Trollboken AB The aim of the “Trollbook1” is to give good About the Trollbook - The handbook starts, and practical guidance on internal quality after an introduction, with two chapters control for the analysts in their daily work with (Chapters 2 and 3) on general issues of the analytical methods. This 5th version of the analytical quality, described with specific handbook is a minor revision. The main updates reference to internal quality control. They are are: followed by an introduction to control charting (Chapter 4). The tools of control charting are • more focus on target control limits. In cases described in the following chapters: control where the clients demand is lower than the charts (Chapter 5), control samples (Chapter performance of the method wider control 6) and control limits (Chapter 7). Chapter 8 limits can be set. Since this will results in summarises the tools in a description of how to fewer out of control values we recommend start a quality control program. laboratories to consider this option, How the data of internal quality control are • long-term evaluation (chapter 10) now used is described in the following two chapters. discusses changing of control limits and Chapter 9 explains the interpretation of quality central line in separate paragraphs, control data to be performed after every analytical run, whereas Chapter 10 explains • pooled standard deviation is recommended how the quality control programme should to obtain the standard deviation for setting be reviewed periodically to investigate if the the control limits in a range chart, program is still optimal to control the quality of the analysis. • combined standard deviation is now more correctly called pooled standard deviation The last chapter contains nine examples illustrating how control charts can be started as • a detailed example (10) of pooling standard well as practical application of the control rules deviation for the repeatability, sr and the and the yearly review. within-la reproducibility, sRw from an internal control measuring three replicates 1. B. Magnusson, H. Hovind, M. Krysell, U. Lund in every analytical run is added. If all results and I. Mäkinen, Handbook of internal control, would be used to calculate sRw a too low Nordtest Report TR 569 (ed. 5) 2018. Available estimate will be obtained resulting in too from www.nordtest.info. narrow control limits. @eurachem2018 25
[ Abstracts ] L07 Multivariate analysis (chemometrics) - quality of multivariate calibration Wegscheider W1 1 Department of General, Analytical and Physical Chemistry, Montanuniversitaet Leoben, Austria The observation of multiple signals for one consequences is that there is not direct way to and the same sample simultaneously or within visualize or plot the signals vs. concentration short time intervals has paved the way for due to the multidimensionality of the signals many measurement systems that are lacking and/or concentrations. It also follows that the selectivity for producing meaningful data. The classical approach to monitor the stability of a introduction of fast recording instruments measurement process over time by Shewhart has driven the development of equally fast control charts is not viable. and efficient data reduction strategies in the analytical laboratory, in process monitoring and Over the years, however, there has been in modern sensing in general. This has not just established a number of alternative procedures made available procedures that take much less - multivariate themselves - that aid in time than classical ones, but also made possible giving insight in the internal structure of the the measurement of completely new quantities multivariate calibration processes. These can so far not accessible to analytical chemical be used to identify particularly influential laboratories. calibration samples, the distinction between useful and less useful, or even confusing, In practice, there are frequently measured signals/wavelengths, and unknowns for which a multiple signals on representative samples particular calibration can or cannot be applied that for the purpose of calibration have been to. characterized with respect to the analyte(s) by independent, often time consuming methods Some recent examples of multivariate of analysis. calibration that have been incorporated into modern commercial instrumentation will be These advances, however, have a couple of provided to stress the growing impact of this consequences that require special attention type of analytical measurement. in optimization and validation of these multivariate measurements. One of the 26 www.eurachem2018.com
[ Abstracts ] L08 Risks of a false decision on conformity of a multicomponent material and quality of chemical analytical results Kuselman I1, Pennecchi F2, da Silva R3, Hibbert B4 1 Independent Consultant on Metrology, Modiin, Israel, 2Istituto Nazionale di Ricerca Metrologica (INRIM), Turin, Italy, 3Faculdade de Ciências da Universidade de Lisboa, Lisboa, Portugal, 4School of Chemistry, UNSW Sydney, Sydney, Australia Comparing chemical analytical (test) results is successful, the total probability of a false with the material specification, regulatory or decision (total consumer’s risk or producer’s acceptance limits of the component content, risk) on the conformity of the sample as a one should decide whether the tested sample whole may still be significant. The total risk (batch/lot) conforms or not. It is known that due to measurement uncertainty can be measurement uncertainty, which characterizes evaluated as a combination of the particular the quality of a result, leads to risks of false risks of conformity assessment of the sample decisions. Evaluation of such risks for a components, whenever there is independence multicomponent material or object involves among their test results. Possible correlation calculation of probabilities of false decisions can be viewed as a further quality parameter for the different components of the material or of the results, influencing the total risk of false object (particular consumer’s and/or producer’s decisions. It should be also taken into account risks). At the same time, even when conformity at the risk evaluation. assessment for each component of a sample @eurachem2018 27
[ Abstracts ] L09 Future challenges for data: interpretation, application, communication Morgan RM1,2 1 UCL Department of Security and Crime Science, London, UK, 2UCL Centre for the Forensic Sciences, London, UK The innovations and developments in data trends have led to transformation, but also analysis in the last 10 years have been produced significant challenges in a complex phenomenal. The capacity for accuracy, interdisciplinary space. A specific challenge for precision and reliability in measurements, many applied disciplines is understanding the combined with the ability to interrogate decision-making processes that are integral larger datasets than ever before has created to establishing robust inferences from data. significant opportunities to identify and Examples of the importance of using data to understand trends, relationships and networks. understand the significance of the data itself, and also the decision making that occurs in This talk will draw out the importance of drawing conclusions will be presented. not only ensuring good data quality, analysis integrity and compliance, but also addressing The value of both good data for making the importance of ensuring this foundation is robust and accurate classifications but also for the basis for robust and transparent inferences demonstrating the significance of conclusions about the meaning of the data in different that are reached from that data will be contexts. Examples will be presented from the discussed. field of forensic science, a field where these 28 www.eurachem2018.com
[ Abstracts ] CC01 Traceability, validation and measurement uncertainty - 3 pillars for quality of measurement results Milde D1 Palacky University in Olomouc, Olomouc, Czech Republic 1 This presentation will provide an overview of References establishing so called 3 pillars (metrological 1. EURACHEM/CITAC Guide: Traceability in traceability, validation of measurement Chemical Measurement (2003). Available procedure and measurement uncertainty) for from www.eurachem.org and quality of measurement results in chemical www.citac.cc. laboratory. The brief introduction of each concept based on International vocabulary 2. B. Magnusson and U. Örnemark (eds.) of metrology will be provided as well as Eurachem Guide: The Fitness for Purpose of approaches how to establish and demonstrate Analytical Methods – A Laboratory Guide to them in practice. This will be linked to Method Validation and Related Topics, 2nd Eurachem guidance that is freely available on ed. 2014. www.eurachem.org. ISBN 978-91- www.eurachem.org website [1-3]. 87461-59-0. Several practical examples from analytical 3. S. L. R. Ellison and A. Williams (eds). laboratory will be also presented. Firstly Eurachem/CITAC guide: Quantifying examples dealing with determination of Uncertainty in Analytical Measurement, 3rd elemental impurities in pharmaceutical edition, 2012, www.eurachem.org. ISBN products (US Pharmacopeia 232, ICH Q3D) by 978-0-948926-30-3. ICP-MS in the laboratory working under good manufacturing practice will be shown. The 4. M. Jarošová, D. Milde, M. Kuba: Comparison second group of examples origination from a of ICP-MS and AAS – Elemental analysis research analytical laboratory with focus on a of coffee. Czech J. Food Sci. 32, 354-359 metrological part and three mentioned pillars (2014). [4, 5]. 5. L. Veverková, Š. Hradilová, D. Milde, Acknowledgements A. Panáček, J. Skopalová, L. Kvítek, This work was supported by Ministry of K. Petrželová, R. Zbořil: Accurate Education, Youth and Sports of the Czech determination of silver nanoparticles in Republic (LTV 17015, LO 1305). animal tissues by inductively coupled plasma mass spectrometry. Spectrochim. Acta, part B 102, 7-11 (2014). @eurachem2018 29
[ Abstracts ] CC02 Valid machine learning algorithms for multiparameter methods Colson B1, Gowik P2, Hettwer K1, Simon K1, Stoyke M2, Uhlig S1 1 QuoData GmbH Quality & Statistics, Dresden, Germany, 2BVL, Berlin, Germany In the light of recent food fraud cases, the issue Consider the example that, on the basis of a of food authenticity is receiving increasing batch of 100 fish, the task is to decide which attention. New analytical methods and come from origin A and which from origin B. evaluation approaches are currently being In the case of the training set, each sample is proposed in order to address this issue. In this allocated to one of the two subpopulations. framework, the evaluation of mass spectral Once the measurements have been performed, profiles constitutes a promising avenue, e.g. the resulting multiparameter spectral dataset for the determination of food origin. Relevant is so large and manifold that it will always evaluation approaches include PCA, cluster be possible to identify criteria which will analysis, discriminant analysis, etc. The aim is to result in satisfactory levels of discriminatory derive criteria for the assignation of unknown power – in the sense that test decisions after samples to subpopulations. These criteria application of the criteria agree with the “true are derived on the basis of samples whose answers”. However, the question is whether the origin is known – the training set. A reliable application of the criteria to a test set will yield evaluation requires that the number of samples reliable test decisions. must be considerably larger than the number of parameters. However, in the framework of One possible approach consists in developing multiparameter mass spectrometry methods, a function which measures the “distance” the required ratio between sample and between a particular sample’s spectrum and parameter numbers is inverted, with e.g. 100 the spectra of all the samples belonging samples versus over 10 000 parameters. In to the subpopulation under consideration. this presentation, approaches for a reliable The reliability of the criteria depends on an specification of criteria in spite of insufficient appropriate consideration of the measurement sample numbers are discussed. uncertainty of the multiparameter method. 30 www.eurachem2018.com
[ Abstracts ] CC03 Importance of sampling step to interpret analytical results in food safety analysis Yolci Ömeroğlu P1 1 Uludag University Faculty of Agriculture Food Engineering Department, Bursa, Turkey The European Commission aims to assure a to customer if a representative sample high level of food safety within the EU from reflecting the properties of lot being sampled farm-to-fork by effective monitoring the can be provided. The primary samples from a market. To facilitate the international food trade lot must be taken randomly and should consist and to protect consumers’ health, European of sufficient material to provide laboratory Union, and National Authorities set legal samples required from a single lot. Variations, limits for the analyte being into consideration. caused by heterogeneity, contamination, loss For those purposes, each year more than of analyte or use of an incorrect sampling plan, thousands of food samples are analyzed may be observed between the compositions worldwide. of random samples taken from a lot. These variations can lead to uncertainty in sampling Food safety testing methods include two step and should be taken into account. It main steps: sampling performed outside of was reported that sampling uncertainty the laboratory, and laboratory operations is the biggest contributor in major food comprising of sample preparation, sample testing including aflatoxin and pesticide size reduction, sample processing, extraction, residue analysis. In this presentation, various clean-up, and determination. Sample is sampling plans in food testing, contribution of defined as one or more units selected from sampling uncertainty to overall measurement a population of units, or a portion of material uncertainty, interpretation of analytical results selected from a larger quantity of material. taking into account sampling uncertainty are Reliable analytical results can only be reported aimed to be explained and discussed in detail. @eurachem2018 31
[ Abstracts ] CC04/P05 Applications of robust estimators of covariance in examination of inter-laboratory study data Ellison S1 LGC, Teddington, United Kingdom 1 Many inter-laboratory studies involve the an observation as anomalous; for example, for collection of results for more than one univariate outlier detection, critical values for measurand from each participant. For example, common statistical outlier tests are used to in a collaborative study aimed at validation of a decide whether follow-up action is appropriate. new standard measurement procedure, results For multivariate data, such criteria will for more than one test material are usually commonly require information on covariance collected, either to obtain information on between different measurands. Since most precision at different levels or as part of a split- interlaboratory data sets show at least some level design. In reference material certification outliers, however, the usual measures, such as by inter-laboratory study, results for multiple covariance and Pearson correlation, can badly analytes in the same candidate reference overestimate the covariance of the underlying material may be obtained, or a separate distribution. quality control material of known properties may be included for assessing laboratory There are, however, a number of outlier- performance. Proficiency testing rounds also resistant procedures for obtaining estimates frequently collect data for multiple measurands, of covariance or correlation. These include, on multiple test items, or both. In these for example, a simple pairwise procedure due circumstances, the identification of anomalous to Gnanadesikan and Kettenring, and more results can be challenging, as it is possible for complex iterative procedures such as the a laboratory to have results with an acceptable minimum covariance determinant method. range for each individual measurand on each Rank correlation is also relatively resistant to test item but nonetheless differ substantially extreme values compared to the usual Pearson from the remainder of the population in terms correlation. of the general pattern of results. Identifying such anomalies is an important step in initial This short paper illustrates the use of selected data inspection and ‘clean-up’. robust estimators of covariance or correlation in the identification on anomalous laboratory Several approaches for outlier identification results in inter-laboratory data. It is shown that in multivariate data are available. For bivariate robust estimators can substantially reduce data, Youden plots can be effective. For the impact of outlying values on multivariate multivariate data, principal component analysis confidence regions and consequently lead to and measures such as Mahalanobis distance sharper identification of anomalies even where can be valuable aids. However, while visual traditional univariate outlier detection may fail inspection is always useful for inspection, it is to locate anomalous results. often useful to include criteria for declaring 32 www.eurachem2018.com
[ Abstracts ] CC05 A process for assessment of forensic data integrity Arvizu J1 Independent, Tijeras, United States 1 In recent years, reports of invalid forensic This presentation draws from decades of methods (e.g., bullet lead analysis; microscopic experience conducting audits of analytical hair analysis) and analyst misconduct (e.g., laboratories and their work product. A summary dry labbing; falsified credentials) have of forensic integrity problems will be provided, rocked the legal community and led to including the most common problems (widely numerous exonerations. Forensic laboratories distributed and frequently identified) and the throughout the United States have been most serious problems (those with the highest plagued by instances of blatant fraud, analyst risk of false incrimination). incompetence, and procedural deficiencies. Though the legal community relies on forensic This presentation will also introduce a process results, it often lacks scientific training and for objectively evaluating the integrity of remains ignorant of data integrity problems, forensic results based on a practical and resulting in case outcomes that are based on universally applicable definition of forensic data invalid scientific conclusions. integrity. The principle behind this process is that an analytical result has integrity and can Hundreds of forensic laboratories have be reliably used as the basis for consequential developed quality systems and been accredited forensic decisions if records demonstrate: to ISO/IEC 17025, but accreditation does not ensure that a laboratory’s reported results 1. the sample(s) is(are) unambiguously have integrity. While the scientists who work in representative of the original evidence; forensic laboratories are generally aware of the 2. the analytical method has been empirically importance of quality assurance, operational validated and found to be appropriate for its pressures and pragmatic considerations may intended forensic use; and limit their focus to those aspects of forensic 3. the analysis was reliably conducted and science that are within their direct control reported in accordance with relevant inside the laboratory. Forensic analysts standards. responsible for production testing may have little, if any, direct knowledge of the theoretical This process for evaluating forensic integrity principles or practical constraints that influence is applicable to the full scope of test methods the quality of the evidentiary samples that conducted by forensic laboratories—from are delivered to the laboratory for testing. Yet DNA and toxicology to gunshot residue and analysts may testify based on the unverified controlled substances—and addresses the assumption that the evidence tested in the problems that adversely affect the integrity laboratory was representative of the evidence of forensic results, including fraud, sampling in the field. Similarly, a validation study that errors, metrological failures, and invalid effectively characterizes the qualitative and methods. The efficacy of this assessment quantitative performance of an analytical process will be demonstrated, using examples method may nevertheless be insufficient for drawn from criminal cases in the United States. forensic use. @eurachem2018 33
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