Waters Screening User Meeting 2015
ADVANCED TECHNOLOGIES FOR ROUTINELY SCREENING FOOD
AND ENVIRONMENTAL SAMPLES
October 07-08, 2015
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Mass Spectrometry Centre, Wilmslow, United Kingdom
WEDNESDAY, OCTOBER 07
10:00Registration
10:15 Welcome and Introduction
Steve Smith, Senior Director, Informatics, Waters Corporation, United Kingdom
10:30 Meeting Introduction
Sara Stead, Senior Strategic Collaborations Manager, Food and Environmental, Waters Corporation
10:45 Introduction to Screening Definition and Workflows
Gareth Cleland, Principal Scientist, Food and Environmental Business, Waters Corporation
11:30 Advancing Towards Universal Screening for Residues and Contaminants in Environmental,
Food and Biological Samples
Juan V. Sancho, Research Institute for Pesticides and Water, University Jaume, Castellon, Spain
12:15
LUNCH BUFFET – N E T W O R K I N G
13:30 Transforming Sample Preparation in Food Analysis
Eimear McCall, Business Development Manager for Food Safety, Waters Corporation
14:00 WORKSHOP 1
UNIFI® Screening Software – Informatics Solutions for the Laboratory: How to Drive Efficiency?
Simon Cubbon, Senior Product Marketing Manager, Informatics Applications Solutions, Waters Corporation
14:30 COFFEE BREAK – N E T W O R K I N G
15:00 A Train Full of Ion Mobility Benefits for Food Analysis, Arriving at The New Platform
Séverine Goscinny, Scientific Institute of Public Health, Bruxelles, Belgium
Mike McCullagh, Food and Environmental, Senior Technology Development Manager, Waters Corporation
16:00
WORKSHOP 2
Improvement of the Identification Process for Screening using Homemade and Literature Databases
Coralie Soulier, BRGM, Orléans, France
Gareth Cleland, Principal Scientist, Food and Environmental Business, Waters Corporation
16:30 Day 1 Outputs
Ken Rosnack, Business Development Manager, Food and Environmental, Waters Corporation
17:00
Departure to the Hilton Hotel Manchester Airport
18:30 Departure to The Grill on the Edge restaurant
46, London Rd, Alderley Edge, Cheshire SK9 7DZ
19:00 DINNER – N E T W O R K I N G
21:30
Departure to the Hilton Hotel Manchester Airport
THURSDAY, OCTOBER 08
08:00 Bus Transfer
Departure from the Hilton Hotel Manchester Airport
08:30 Day 2 Introduction
Ken Rosnack, Business Development Manager, Food and Environmental, Waters Corporation
Sara Stead, Senior Strategic Collaborations Manager, Food and Environmental, Waters Corporation
08:45 WORKSHOP 3
UNIFI Screening Software – Known Knowns, Known Unknowns and Unknown Unknowns
Simon Cubbon, Senior Product Marketing Manager, Informatics Applications Solutions, Waters Corporation
09:15 Using High Resolution Mass Spectrometry (HRMS) Approaches to Fight Food Fraud:
Don’t Get Stung by Your Manuka Honey!
Mike Dickinson, The Food and Environment Research Agency (FERA), York, United Kingdom
09:45
Demo Lab Sessions
1. Vion™
2. Universal Source Architecture
3. REIMS
Sara Stead, Dan Weston and Lidia Jackson, Waters Corporation
During this session our senior scientists will provide an overview/demonstration of several Waters high-performance
systems used in food testing applications. Gain an understanding of how the latest technologies, from sample
preparation to instrumental setup and informatics, can significantly contribute to streamlining the analytical workflow
in your laboratories. Our scientists will be available to answer questions about how samples are prepared, how the
analytical workflow is set up for routine analysis, as well as address your inquiries relating to day-to-day operation
and maintenance of such systems.
10:20 BREAK – N E T W O R K I N G
Please contact the event manager to organise your airport transfer.
10:45 Demo Lab Sessions (Continuation of the 09:45 session)
Sara Stead, Dan Weston and Lidia Jackson, Waters Corporation
12:00 Non-Target and Suspect Screening of Environmental Pollutants in Norway and Surrounding Waters
Bert Van Bavel, Norsk Institutt for Vannforskning (Niva), Oslo, Norway
12:30 Conclusion
Sara Stead, Senior Strategic Collaborations Manager, Food and Environmental, Waters Corporation
13:00 LUNCH BUFFET – N E T W O R K I N G
13:45 Waters Wilmslow Building Factory Tour
14:30Departure – Airport transfer,w organised as requested on the morning break
Juan V. Sancho Research Institute for Pesticides and Water, University Jaume, Castellon, Spain
Dr. Juan Vicente Sancho is Full Professor of Analytical Chemistry at University Jaume I in Castellón (Spain). He is involved in liquid
chromatography coupled to tandem mass spectrometry, using both low and high resolution instruments, in different application
fields, mainly environmental analysis and food safety, and recently also in doping analysis or food metabolomics. Recently, he
is also involved in gas chromatography using atmospheric pressure interfaces. He is member of the panel board of the Spanish
Society for Mass Spectrometry (SEEM) as well as the Spanish Chromatography Society (SECyTA). The research activity has resulted
in a total of 126 publications in scientific journals indexed in Web of Science leading to an h-index of 42.
Advancing Towards Universal Screening for Residues and Contaminants in Environmental,
Food and Biological Samples
In this work, a new interface with softer ionization at atmospheric pressure, developed for using in gas chromatography (APGC) [1],
is investigated for detection of suspect contaminants (pesticides, POPs, pharmaceuticals, personal care products, etc.) with GCAPGC-QTOFMS. Firstly, the ionization behaviour of the selected analytes was evaluated. Next, their fragmentation behaviour was
investigated by both QTOFMS, in order to better established the observed fragmentation pathway.
This interface promotes ionization with very little fragmentation for analytes, with the result of [M+H]+ or M+ ions (depending
on the use or not of water in the interface) as the base peak of the mass spectra, similar to those obtained by LC-API-MS. The
reduced fragmented spectrum given by the APGC source facilitates the selection of abundant and/or more specific precursor
ion in tandem MS experiments, allowing the development of more efficient tandem MS methods, with improved selectivity and
sensitivity [2]. Furthermore, when coupled to high resolution mass analyzers, as QTOFMS, would facilitate a wide-scope screening
of GC-amenable contaminants, in a similar approach to recent screening strategies applied for UPLC®-ESI-HRMS. Moreover, both
screening approaches can be now performed on one single instrument.
Different examples of the benefits of this new interface will be shown, alone or in combination with ESI screening for organic
contaminants in water or feed.
REFERENCES
[1]
T. Portolés, J. V. Sancho, F. Hernández, A. Newton, P. Hancock. Journal of Mass Spectrometry. 45 (2010) 926-936
[2]
T. Portolés, J.G.J. Mol, J. V. Sancho, F. Hernández. Analytical Chemistry. 84 (2012) 9802-9810
Séverine Goscinny
Scientific Institute of Public Health, Bruxelles, Belgium
Séverine Goscinny specialized in Food sciences and technology
at The Catholic University of Louvain (UCL) after graduating in
agricultural engineering from the Free University of Brussels
(ULB). A keen interest in analytical chemistry has driven her
career towards research and method development in the field
of contaminants (biogenic amines, dioxins, PCBs and HBCD,
degradation products), pesticides, and food additives. Most
of her activities at WIV-ISP are focused on dietary exposure
assessments to support regulatory guidelines. Her interest in
ion mobility seeded after implementing a LC-HRMS screening
method for pesticide residues in food, she is still exploring
the potential of that technology for food analysis.
Mike McCullagh
Food and Environmental, Senior Technology Development
Manager, Waters Corporation
I have worked for Waters Corporation since 2001, performing
sample analysis in the Food and Environmental, Pharmaceutical/
Life Science and Validation departments. Using time of flight
technology, I have gained experience in a number of application
areas, such as metabolite ID, impurity profiling, natural product
profiling, authentication profiling and pesticide/veterinary
residue screening. The experience in these application areas
has been used to explore the utility of ion mobility mass
spectrometry.
A Train Full of Ion Mobility Benefits for Food Analysis, Arriving at The New Platform
Current trends indicate that more than 500 compounds are routinely used under strict regulation on a global basis. With increasing
global trade, there is a requirement for multi-analyte screening strategies capable of efficiently detecting residue violations to
protect consumer safety. Benefits of full spectra acquisition and the specificity of accurate mass measurement is well characterised
and is used in combination with, time tolerances, isotope fits, fragment ions/ratios and response thresholds to reduce false
positive/negative identifications in screening assays. Nonetheless, it is a challenge to identify targeted compounds present in the
sample with a large number of co-extracted matrix components, in a time efficient manner.
Confidence in the use of CCS as an identification parameter, will be shown from the initial international feasibility studies. Day
to day, month to month, injection to injection and 25 matrix to matrix comparisons will be presented, where CCS RSD’s of <
1% have been achieved. The application of ion mobility to remove false positive identifications and importantly false negative
identification, will be shown. In addition CCS can provide further confidence where only monoisotopic information is available at
low level detection. Unique pesticide protomer identification has been discovered. Also the power of CCS selectivity is illustrated
when comparing different chromatographic profiles, CCS can provide a route to flexibility in chromatographic methodology
employed. The extensive study using ion mobility has been performed using routine ion mobility screening platforms.
Coralie Soulier BRGM, Orléans, France
Coralie Soulier graduated from Bordeaux University with a degree in analytical chemistry and environment. She joins BRGM in
2014 for postgraduate research on implementation of methodology on UPLC/Q-Tof for environmental screening. Her PhD research
focused on the analysis of alkylphenols and pharmaceutical compounds in effluents using liquid chromatography coupled to
tandem mass spectrometry and passive samplers (Polar Organic Integrative Sampler
WORKSHOP 2 co-animated with Gareth Cleland Principal Scientist, Food and Environmental Business, Waters Corporation
Networks Improvement of the Identification Process for Screening using Homemade and Literature Databases
The environmental screening has gain in importance since several years. The scientific community tries to identify relevant
compounds using high resolution mass spectrometry (HRMS). Identifying all of the organic compounds present in a sample is a
laborious, difficult, and time consuming task especially when compounds are present at trace levels. As a result of the increased
interest in suspect and non-target analysis, Schymanski and co-workers (Schymanski et al., 2014) have proposed a system of 5
identification confidence levels. Based on this system, we used three approaches or levels for screening in the ascending order of
confidence: target (using homemade database), suspect (on-line or literature databases) and non-target.
In this presentation we discuss:
- The building of homemade database focusing on the optimization of UPLC (column, mobile phases, etc.) and Q-TOf parameters
(fragmentation conditions)
- The use of others databases (on-line and literature) with their advantages and limits, especially retention times.
REFERENCE:
Schymanski EL, Jeon J, Gulde R, Fenner K, Ruff M, Singer HP, et al. Identifying Small Molecules via High Resolution Mass
Spectrometry: Communicating Confidence. Environmental Science & Technology 2014; 48: 2097-2098.
Mike Dickinson The Food and Environment Research Agency (FERA), York, United Kingdom
After studying biology at the University of York, United Kingdom Mike has worked at Fera Science Ltd for the last 12 years in the
Food Quality and Safety programme. He currently works on non-targeted authenticity applications by high resolution MS in Fera’s
biochemical profiling team. Mike also currently leads Fera’s scientific LC-HRMS metabolomics applications within FP7 EU projects
and one of his passions is science dissemination to the general public, to aid the public understanding of science.
Using High Resolution Mass Spectrometry (HRMS) Approaches to Fight Food Fraud:
Don’t Get Stung by Your Manuka Honey!
Understanding, deconvoluting and identifying the biochemical profile of a food sample of interest can help provide manufacturers
and regulators with key information in the fight against fraud, ultimately addressing additional safety concerns. The identification
of a MS derived biochemical “fingerprint” is an important tool to understanding the ultimate question of “What is normal?”
The rapid technological advancement in the field of High Resolution Mass Spectrometry now allows us to accurately profile food
and food components. As each new detection technological development is introduced, an increasing amount of data can be
collected. However this provides additional data handling challenges.
Honey is a high value food commodity with recognized nutraceutical properties. In recent years, there has been growing interest
in verifying the floral origin of honey, especially in the characterization of unifloral honeys, which are often more valuable than
polyfloral honeys. Certain types of unifloral honey (e.g Manuka Honey) claim apparent benefits for human health and are used in
the treatment of wounds and diseases because of their healing and antibacterial properties. As such Manuka Honey is a valuable
product often sold or blended in a mis-guided or outright faked fashion.
This presentation will describe the analytical workflows and data processing pipeline for evaluating a pilot study of different
unifloral honeys , using multivariate statistical approaches from HRMS data to aid in the differentiation of each honey type.
Bert Van Bavel Norsk Institutt for Vannforskning (Niva), Oslo, Norway
Professor Bert van Bavel is a research manager at the Norwegian Institute for Water Research (NIVA) in Olso, Norway. He holds
a professorship in analytical chemistry at the MTM Research Center at the Örebro University in Sweden. He received a PhD in
environmental chemistry from the Umeå University in 1995 after his chemistry studies at the University of Amsterdam (1990) He
spent time as a senior scientist in the US at Test America (former Quanterra/Enseco, 1993) and Japan Shimadzu Techno Research
(1996) and two periods as a guest professor at the Kyoto University in 1996 and 2005. He is the co-author of more than 300
publications in environmental chemistry and has from 1992 to 2012 organized one of the largest QA/QC programs on dioxin
analysis. His research interest cover all from the analysis of dioxins and traditional chlorinated POPs, brominated flame retardants
to per fluorinated compounds. Professor Bert van Bavel is one of the experts for UNEP leading laboratory inspections to assess
existing capacity and capacity building needs to analyse POPs in developing countries.
Non-target and Suspect Screening of Environmental Pollutants in Norway and Surrounding Waters
The Norwegian Institute for Water Research (NIVA) has over a number of years conducted sampling and analysis campaigns at the
bequest of the Norwegian Environment Agency. The goal of these studies is to provide a survey or baseline assessment of the
distribution (across both geography and throughout the food-web) and scale of contamination by environmental pollutants.
Sampling and analysis are carried out on water samples (fresh and marine) and numerous species up the food-chain from zoo
plankton to cod (marine) or trout (freshwater).
Until recent years the analysis would have been classified as “targeted” because a short-list of compounds was drawn up each
year. Note that this list was not restricted to the classical pollutants such as dioxins where a great deal of data on the occurrence
is already known. Instead the list was often drawn from production, import or usage statistics where compounds were identified
as having “high-use” and having a potential to bioaccumulate, but where little was known about their true distribution. Example
classes include UV-filters, surfactants and pharmaceuticals.
Recent years have however seen a shift from “targeted” analysis to what is better described as “suspect screening”, or indeed “nontarget screening”. This transition is (in part) due to an increased understanding by the environment agency that targeted analysis
is limited in scope. Non-targeted analysis techniques on the other hand provide a virtual sample library which can be revisited as
new data comes to light, or new pollutants are identified.
NIVA performs suspect screening on both LC-QTOF (Waters Xevo® G2-S) and GC-TOF (Waters GCT) instrumentation in order to
cover as much of the chemical landscape as possible.
Suspect lists are commonly drawn from online databases (pesticide libraries, toxicology libraries, metabolome databases etc)
and are often in excess of 2000 compounds each. Data is however archived so additional compounds can always be screened at
a later date.
Steve Smith Senior Director, Informatics, Waters Corporation, United Kingdom
Steve has worked in the analytical instrument industry for over 20 years. During that time he has worked for several vendors in roles
ranging from development scientist through to marketing. Steve currently manages Waters’ global software development activities,
with teams in Romania, US, India, UK and Germany. Steve has a BSc in Analytical Chemistry (Manchester) and a PhD which involved
the design of a mass spectrometer for quantitative surface analysis (Manchester). Outside of work Steve enjoys, running, ornithology
and organic gardening. He is a life long supporter of the Mighty Cumbrians, aka Carlisle United FC.
Sara Stead Senior Strategic Collaborations Manager, Food and Environmental, Waters Corporation
Sara Stead gained her PhD in analytical chemistry from the University of York, United Kingdom; the title of her thesis is “Development
and validation of rapid screening assays for the detection of veterinary pharmaceuticals in foods of animal origin.” Sara has worked
in the area of food safety focusing on the detection of chemical residues and natural contaminants in food destined for human
consumption for the past 15 years in both the government and private sectors.
In her current position at Waters Corporation, Sara is responsible for strategic market development for the food and environment
market sector. Sara has a number of research and application interests including the development of methods of analysis for
chemical residues and natural contaminants. Prior to joining Waters in 2011, Sara was employed as a senior scientist at the Food
and Environment Research Agency (Fera, Defra, United Kingdom) for 12 years and was responsible for the development and
validation of numerous methods for analysis of food and feedstuffs. Sara has participated in FVO audit inspections acting as the
independent laboratory expert and is a member of the EuroResidue conference scientific committee. Sara has also participated in
various EU funded collaborative projects including ISOSTER, BioCop and Conffidence.
Gareth Cleland Principal Scientist, Food and Environmental Business, Waters Corporation
Gareth is currently employed as a Principal Scientist for Waters Corporation. He is responsible for a small group of Scientists
generating application notes, marketing collateral, field sales support and technology assessment for the Food and Environmental
Business Operations vertical market segment located at Waters headquarters in Milford, MA, USA. He joined Waters in April 2002
as a Test and Installation Engineer focused on the in-house testing and worldwide installation of Maldi-Tof Mass Spectrometers
located in Manchester, United Kingdom. Gareth relocated to the US in July 2004 to focus on Service and Installation of Maldi Tof,
GC-MS and GC-MS-MS products. In April 2006, he moved into a more applications focused role in the Americas Field Organization,
spending the next 5+ years as a Senior Scientist in the Field Applications department, responsible for providing post sale
applications training to customers, primarily in the New England area of the United States.
Gareth graduated from University of Newcastle upon Tyne, United Kingdom in 1999 with Ph.D Chemistry. His first graduate
position was a formulation chemist working within the Precision Nano Replication (PNR) department within a small coatings
company in Wantage, Oxfordshire, United Kingdom.
Introduction to Screening Definition and Workflows
The aim of the presentation is to outline screening definitions, data collection types and data processing techniques used during
targeted and non-targeted analyses.
Eimear McCall Business Development Manager for Food Safety, Waters Corporation
Eimear McCall graduated from Dublin Institute of Technology with a degree in forensic and environmental analysis, before continuing
onto postgraduate research in collaboration with the Public Analyst’s Laboratory, Dublin. Her PhD research focussed on the area of
food contact materials, investigating migration and optimising analytical methods for accurate identification and quantification of
food contaminants. Having joined Waters in 2013, she is now involved in business operations within the food and environmental
sector with a continued keen interest in food contact materials, natural toxins and the environment.
Transforming Sample Preparation in Food Analysis
Much of the focus in liquid chromatography (LC) during the last decade has been on improving the speed and resolution of the
separation. An example of that was in 2004 when the landscape of LC changed with the introduction of the ACQUITY UPLC®
System, the first holistically-designed chromatographic system designed to take full advantage of sub-2-µm particle columns. One
consequence of improving and/or shortening chromatographic analysis times is that the laboratory throughput bottleneck has now
moved from analysis time to sample preparation time. As the industry leader in sample preparation products and methodologies,
Waters understands these challenges and has been focusing on simplifying and streamlining sample preparation workflows. A new,
novel sorbent for small molecule sample preparation that is easier to use and produces cleaner samples in less time and with fewer
steps. In small-molecule analyses, complex sample matrices, price pressures, and demanding analytical method requirements
place additional demands on separation scientists. Implementing “good enough” sample preparation approaches and failing to
adequately prepare samples can lead to shortened column lifetimes, poor method sensitivity and precision, and ion suppression/
enhancement. To address and overcome these issues, Waters has developed a new, water-wettable, reversed-phase sorbent and an
easy-to-use, streamlined approach that produces high recoveries, improved sample flow capabilities, and reduced matrix effects.
In our presentation we will demonstrate how this patent-pending sorbent addresses the needs of today’s analytical scientists by
producing cleaner samples in less time and with less solvent consumption.
Simon Cubbon Senior Product Marketing Manager, Informatics Applications Solutions, Waters Corporation
Born in the Isle of Man, Simon studied at the University of York (United Kingdom) for a Masters in Chemistry and the Natural
Environment. Following his graduation he spent a year in the Netherlands working for Akzo Nobel in their Analytical Department
before deciding to undertake a Ph.D. back at the University of York (Metabolomics using LC/MS).
Before joining Waters, Simon briefly worked for Kromachem in the United Kingdom; a manufacturer of UV curable inks that are
provided to the food packaging industry. Simon joined Waters in 2008 as an Applications Chemist in the Manchester office, United
Kingdom. His responsibilities were initially GC-MS systems, but this grew to include all LC quadrupole and Tof MS systems.
In 2014 Simon transferred to the Informatics team as a Product Manager with responsibility for the Small Molecule UNIFI
Application Solutions as well as the next releases of UNIFI, due year end 2015 and 1H 2016.
Simon also covers several of the MassLynx® Application Managers.
WORKSHOP 1 UNIFI Screening Software – Informatics Solutions for the Laboratory: How to Drive Efficiency?
The importance of Informatics Solutions within the modern laboratory and how these can drive efficiencies and reduce
bottlenecks.
- Componentisation vs. traditional peak detection: what are the benefits?
- Single software package and data interrogation: From Vial to File!
- Network solutions and data management/integrity
- Common source architecture (APGC and ESI)
WORKSHOP 3 UNIFI Screening Software – Known Knowns, Known Unknowns and Unknown Unknowns
We typically acquire vast amounts of data and ask very little from it. Within this workshop we will discuss the importance and
value of the data that we acquire, and how to ensure that we are getting the most out of it:
- How can we utilize a Scientific Library to dig deeper into our data?
- What aren’t we looking for?
- Tools for highlighting important components within our data
- How to elucidate important components
- Can Ion Mobility help us?
- Making the tricky, trivial!
- Workflows
- Reporting
Kenneth J. Rosnack Business Development Manager, Food and Environmental, Waters Corporation
Ken Rosnack is a Business Development Manager in the Food and Environment Business group for Waters Corporation. He joined
Waters as part of the mass spectrometry organization. Ken has been involved with mass spectrometry for the past 30+ years.
His first 10 years of post-graduate work was in the Pharmaceutical industry. During that time he focused on small molecule
characterization in Analytical R&D and later changed focus to protein/peptide research for the Arthritis and Alzheimer’s project
teams. His research included the analysis of natural products such as spider and snake venoms where he was primary author on
seven of fifteen publications. Following his career in pharmaceutical research, he took a position with an instrument manufacturer,
and in 2000, accepted a position with Waters Corporation. Ken obtained his Masters Degree in Analytical Chemistry / Mass
Spectrometry under the guidance of Dr. David Hercules at the University of Pittsburgh.
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