Automated Approaches in Modern Chromatography and Mass Spectrometry

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Spring Meeting 10 th April 2013 The Discovery Centre, Merck Sharp and Dohme,

A one day symposium and workshop on recent advances in software assisted and

This meeting will focus on the various software and approaches that

1 Automated Approaches in Modern Chromatography and Mass Spectrometry From method development to data visualisation The 2013 Chromatographic Society Spring Meeting 10 th April 2013 The Discovery Centre, Merck Sharp and Dohme, Hoddesdon, Herts. A one day symposium and workshop on recent advances in software assisted and automated approaches for chromatography and mass spectrometry. This meeting will focus on the various software and approaches that facilitate improvements in workflow; from method development, data processing and visualization, to statistical analysis and pattern recognition. Gold Sponsors

2 Programme Session Coffee and Registration Welcoming Comments Sarah Perry (LIMS Logical Consultancy) Thermo Fisher Scientific Gold Sponsor Talk: The Real Life Application of Automated Instrument Data Management A Forensic Case Study Roman Szucs (Pfizer, UK): The impact of structural similarity on the accuracy of retention time prediction in liquid chromatography Coffee Patrik Petersen (Novo Nordisk A/S): Modelling of analytical (U)HPLC: An important element in the QbD toolbox Prof Frederick Lynen (Pfizer Analytical Research Centre, Ghent University, Ghent, Belgium): Automated chiral and achiral selectivity tuning through combined stationary and mobile phase optimization approaches in LC Manufacturers Intro Lunch and Exhibition; all exhibitors Gold to Bronze Session Mark Earll (Syngenta, UK) Semi-automated processing of LC/GC-MS data with open source software Prof Frank Pullen (University of Greenwich): MSMS prediction is it luck? Can a deeper understanding of 3D ionic structure help de-mystify this process? Adrian Dunn (Analytical Informatics, GSK, UK): Experiences in automating System Suitability Vendor Workshops: Greg Whitaker (Thermo Fisher Scientific): Chromeleon 7.2 streamlining your laboratory for GC, IC, LC and MS. Alan Atkins (Thermo Fisher Scientific): Tracefinder: Streamlined software for targeted screening and quantitative workflows. Parallel sessions (20-30 mins) Tea, Closing remarks End of Meeting

3 Meeting Abstracts Sarah Perry (LIMS Logical Consultancy) Thermo Fisher Scientific Gold Sponsor Talk: The Real Life Application of Automated Instrument Data Management A Forensic Case Study. Sarah Perry is Principal Consultant for LIMS Logical Consultancy. With more than 8 years experience in the Laboratory Information Management Systems (LIMS) field, and a further 8 years as a Forensic Scientist, Sarah has worked with various teams to semi automate and integrate manual laboratory processes with LIMS. Sarah s experiences have included the implementation of LIMS into the following forensic disciplines: Road Traffic Alcohol (RTA) Analysis / Rapid Throughput DNA Profiling / Drugs Analysis Unit (DAU) / High Throughput DNA Profiling in United Kingdom and United Arab Emirates Roman Szucs (Pfizer, UK): The impact of structural similarity on the accuracy of retention time prediction in liquid chromatography. Patrik Petersen (Novo Nordisk A/S): Modelling of analytical (U)HPLC: An important element in the QbD toolbox. The last 6-7 years there have been a large number of publications, articles as well as regulatory guidelines, describing Quality by Design (QbD) for the development of pharmaceutical drug products. I.e. how well defined targets, risk assessment, statistics, modelling, control strategies and knowledge management can be applied to reduce cost and improve the quality of drug products. More recently it has been suggested that the same principles should be applicable also for the development of analytical methods. This presentation describes how and why analytical QbD has been implemented within drug product development at NovoNordisk, a biotechnology company developing protein and peptide based pharmaceuticals. Main focus will be on modelling of analytical chromatography. How retention models have been adapted to account for proteins (RPC, IEC, HIC and HILIC), how these models can be used to facilitate method development, how accurate the predictions are as well as potential problems.

4 Meeting Abstracts Prof Frederick Lynen (Pfizer Analytical Research Centre, Ghent University, Ghent, Belgium): Automated chiral and achiral selectivity tuning through combined stationary and mobile phase optimization approaches in LC. Today s method development in HPLC is often relying on the analysts experience to select an appropriate column and mobile phase composition followed by optimization of the gradient profile and other experimental parameters to obtain a satisfactory separation. However, the concept of Stationary-Phase Optimized Selectivity Liquid Chromatography (SOS-LC)1-4 and the more recent commercial outcome thereof (POPLC, Bischoff Chromatography) allow for a more structured approach in method development5,6. This concept involves that, once the retention factor (k ) of compounds is known on a number of stationary phases, the retention time and k can be predicted on any linear combination of these phases for any column length. Therefore optimal separations (in terms of resolution and time) can be predicted when multiple compounds are involved. An important limitation was that, thus far, this tool was limited to isocratic analysis. The successful development of the gradient variant is therefore demonstrated and applied to a variety of samples7. The possibilities of the concept are subsequently expanded by embedding predictions of the best possible multi-linear gradient profile for the optimal stationary phase combination to achieve maximal selectivity between all solutes. Computing times are thereby also greatly minimized by using evolutionary algorithms in this way avoiding screening through all permutations. The possibilities of high efficiency gradient SOS-LC for improving drug impurity determinations, applicability to short commercial HPLC columns, chiral SOS-LC and the potential of stationary phase optimized SFC are investigated. (1) Maier, H. J.; Karpathy, O. C. J. Chromatogr. 1962, 8, (2) Wahl, J. H.; McGuffin, V. L. J. Chromatogr. 1989, 485, (3) Welsch, T.; Dornberger, U.; Lerche, D. J. High Resolut. Chromatogr. 1993, 16, (4) Benicka, E.; Krupcik, J.; Lehotay, J.; Sandra, P.; Armstrong, D. W. J. Liq. Chromatogr. Relat. Technol. 2005, 28, (5) Nyiredy, S.; Szucs, Z.; Szepesy, L. Chromatographia 2006, 63, S3 S9. (6) Nyiredy, S.; Szucs, Z.; Szepesy, L. J. Chromatogr., A 2007, 1157, (7) De Beer, M.; Lynen, F.; Chen, K.; Ferguson, P.; Hanna-Brown, M.; Sandra, P. Anal. Chem. 2010, 82, Mark Earll (Syngenta, UK) Semi-automated processing of LC/GC-MS data with open source software. This short talk will focus on semi-automated processing and identification of UPLC-MS data in Metabolomics MS metabolomics presents a huge challenge of de-convoluting 3-dimensional LCMS or GCMS data followed by metabolite identification and analysis. In our approach we have used the open source MZmine software combined with accurate mass UPLC as the foundation of a metabolomics platform which uses both in-house and public metabolite libraries to aid identification. The workflow software KNIME has been employed to automate post-processing and reformatting tasks in a reproducible manner prior to multivariate analysis. A brief discussion of quality control in metabolomics is followed by a short illustration of the metabolic trajectory of ripening tomatoes analysed by Orthogonal PLS modelling. Prof Frank Pullen (University of Greenwich): MSMS prediction is it luck? Can a deeper understanding of 3D ionic structure help de-mystify this process?

5 Meeting Abstracts Adrian Dunn (Analytical Informatics, GSK, UK): Experiences in automating System Suitability. By automating System Suitability, an environment has been created where data can be trusted by the Chemists, instruments are known to be fit for purpose, and performance can be compared between instruments. It has reduced the amount of manual input required by analysts on routine performance measurements, and has the potential to aid in the transfer of methods between instruments and reduce costs in the R&D environment. Vendor Workshops Greg Whitaker (Thermo Fisher Scientific): Chromeleon 7.2 streamlining your laboratory for GC, IC, LC and MS. Have you ever wondered why you need to use two different software packages for instruments that sit on the same bench in the same lab and the only difference is that one has a mass spectrometer (MS) for detection? Here at Thermo Scientific, our customers told us that there is a big need to unify chromatography and MS software packages, the user experience and the workflows for chromatography and routine quantitative MS analysis. Chromeleon 7.2 was developed to do this and more. Chromeleon now streamlines your chromatography and MS quantitation workflows: It lets you quickly and easily process and report UV and MS data in one application, It runs your GC-MS(/MS) analysis in an enterprise environment - from method creation, to quantitation and library-based compound identification Additionally Chromeleon comes with an unparalleled suite of tools for automated and fast data processing: eworkflows for automated execution of your SOPs Intelligent Run Control enables you react to passed or failed user-defined conditions during the sequence run Automated and optimized integration of your chromatogram with Chromeleon s Cobra Peak Detection algorithm SmartPeaks Integration Assistant for easy integration of unresolved peaks Immediate visualization of your results and modifications with dynamic interactive data processing Bottom line: You can now utilize all these productivity tools to quickly and easily process and report all your data, including routine MS data, in one application. Alan Atkins (Thermo Fisher Scientific): Tracefinder: Streamlined software for targeted screening and quantitative workflows. Tracefinder 3.0 is a software platform that can acquire, process and report in a single, streamlined workflow. It can then be used batch-after-batch by technicians that just need to load samples onto the instrument and press go, producing reports on the fly. Featuring full instrument control, intelligent sequencing (real time decision making to review suspect injections), estimated quantitation (for compounds without calibrants) and a customisable compound data store, Tracefinder also incorporates targeted screening functionality, in real time. The targeted screening function can make full use of high resolution accurate mass data with isotope pattern scoring and library searching. We will present Tracefinder workflows and functionality, as well as some quantitative and targeted screening data acquired in-house.

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7 Directions Situated just north of London, Hoddesdon can be easily reached from the A10 and M25. By Car Address for Sat Nav: EN11 9BU By Road from London Take the A10 north (M25 Jnc 25) and leave at the signposted Hoddesdon junction after 5.5 miles At the top of the slip road turn right, which takes you onto the A10 link road At the bottom of the hill, turn left at the first roundabout into Amwell Street Turn left at the next roundabout (after 100 yards) into Hertford Road (B1179) MSD is located on the left just over the top of the hill (after approximately 0.5 miles) By Train Destination station: Broxbourne If travelling by train from London, take the train from Liverpool Street station or Tottenham Hale station to Broxbourne. A taxi from Broxbourne station to MSD Offices will cost approximately By Air Stanstead and City Airports are a half hour taxi ride from Hoddesdon, with London Luton and London Heathrow only an hour away. Hotels Please contact Matthew Gilmore at Meeting Makers (matthew@meetingmakers.co.uk) For further details and registration enquiries, please contact Meeting Makers Tel: Fax: chromsoc@meetingmakers.co.uk

Chromeleon 7.2 CDS The Easiest Way to Boost Your IC Productivity

Chromeleon 7.2 CDS The Easiest Way to Boost Your IC Productivity Mississauga, ON, 10/13/15 Carl Fisher, Ph.D, Application Scientist The world leader in serving science 2 40 th Anniversary of Ion Chromatography