The use of High Resolution Mass Spectrometry and Statistical Analysis in the Investigation of Food Authenticity - Waters Corporation Food Research
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Food fraud is on the increase globally and checking for the authenticity of foodstuffs is a major challenge. Typical of food fraud is the substitution of a low value product for a higher value one to increase profit to the trader. For years, traders have been passing off a lesser quality rice, CSR 30, as the world's finest long-grained, aromatic rice, Basmati, in key markets like the US, Canada and the EU. In the process, the rice exports enjoy the duty exemption accorded to pure Basmati in the EU and thousands of consumers get duped. This presentation describes the use of Atmospheric Pressure Gas Chromatography coupled to high resolution MS to differentiate between types of rice and to identify marker compounds using statistical analysis software.
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The use of High Resolution Mass Spectrometry and Statistical Analysis in the Investigation of Food Authenticity - Waters Corporation Food Research
- 1. ©2015 Waters Corporation 1 The Use of HRMS and Statistical Analysis in the Investigation of Food Authenticity Basmati Rice
- 2. ©2015 Waters Corporation 2 Contents Overview Experimental Workflow Samples and Sample Preparation Data Collection and Processing Initial Results Summary and Conclusions
- 3. ©2015 Waters Corporation 3 Why ?
- 4. ©2015 Waters Corporation 4 For years, Indian traders have been passing off a lesser quality rice, CSR 30, as the world's finest long-grained, aromatic rice, Basmati, in key markets like the US, Canada and the EU. In the process, the rice exports enjoy the duty exemption accorded to pure Basmati in the EU, thousands of consumers get duped both in the domestic and export markets, and the stock of traditional grain gets depleted on Indian farms. Basmati Rice Economic Adulteration In Britain, the Food Standards Agency found in 2005 that about half of all basmati rice sold was adulterated with other strains of long-grain rice, prompting rice importers to sign up to a code of practice.[8] A 2010 U.K. test on rice supplied by wholesalers found four out of 15 samples had cheaper rice mixed with basmati, and one had no basmati at all
- 5. ©2015 Waters Corporation 5 Analysis Workflow
- 6. ©2015 Waters Corporation 6 Analysis Workflow
- 7. ©2015 Waters Corporation 7 Samples and Sample Preparation 10 g dry rice in headspace/SPME vial 3 Replicates of each sample A pooled composite sample Randomized sample list Sample Description Sample ID 1 Basmati Manufacturer 1 BAS M1 2 Basmati Manufacturer 2 BAS M2 3 Long Grain Manufacturer 3 LG M3 4 Basmati Manufacturer 4 BAS M4 5 Jasmine Manufacturer 5 JAS M5 6 Basmati Manufacturer 3 BAS M3 7 Jasmine Manufacturer 4 JAS M4 8 Composite Sample Pool
- 8. ©2015 Waters Corporation 8 Analysis Workflow
- 9. ©2015 Waters Corporation 9 Instrument Conditions: SPME Autosampler Supelco SPME gray hub notched Divinylbenzen/Carboxen/Polydimethylsiloxane (DVB/CAR/PDMS)
- 10. ©2015 Waters Corporation 10 Instrument Conditions: GC Column: 30 m DB-5
- 11. ©2015 Waters Corporation 11 Analysis Workflow
- 12. ©2015 Waters Corporation 12 Universal Source Technology …High Performance and simplicity of operation IonKey Source with nanoTile Technology. Plug & Play nanoFlow APGC – Atmospheric Pressure Gas Chromatography ASAP – Atmospheric Pressure Solids Analysis Probe MALDI nanoFlow ESI APCi ESCi APPI TRIZAIC ASAP APGC Wide Range of Ionization Options
- 13. ©2015 Waters Corporation 13 Instrumentation Setup
- 14. ©2015 Waters Corporation 14 Mass Analyser GC Oven N2 make-up gas delivered through transfer line interior N2 meets GC eluent flow at transfer line tip With thanks to Paul Silcock APGC – How it works
- 15. ©2015 Waters Corporation 15 Comparison of EI vs APGC spectrum of Chlorfenapyr MSE Low energy MSE High energy EI Library spectrum APGC spectrum C15H11BrClF3N2O
- 16. ©2015 Waters Corporation 16 Instrument Conditions: SYNAPT G2-Si Source Conditions HDMSE Acquisition Mode
- 17. ©2015 Waters Corporation 17 MSE Fragmentation in Trap or transfer Alternate Low and High Energy Scans
- 18. ©2015 Waters Corporation 18 MSE – no mobility separation Imazalil from an EU Mandarin PT Sample Low Energy High Energy
- 19. ©2015 Waters Corporation 19 Fragmentation in Transfer Mobility separation Alternate Low and High Energy Scans precursors and products have same drift time HDMSE
- 20. ©2015 Waters Corporation 20 Transfer Fragmentation Drift time Precursor ions m/z Precursor and products are time aligned Drift time m/z Precursor ions
- 21. ©2015 Waters Corporation 21 IMS -9 -8 -7 -6 TOF MS LC -5 -4 -3 -2 -1 0 1 2 3 4 n 10n seconds Ion Mobility: an Orthogonal Dimension of Separation
- 22. ©2015 Waters Corporation 22 HDMSE – MSE with a mobility separation Low Energy High Energy
- 23. ©2015 Waters Corporation 23 Analysis Workflow
- 24. ©2015 Waters Corporation 24 Progenesis QI - Workflow Alignment Peak Detection Component Intensity Comparison Identification Statistics Deconvolution
- 25. ©2015 Waters Corporation 25 Initial Results: PCA Basmati ? Jasmine ? Long Grain ?
- 26. ©2015 Waters Corporation 26 PCA to S Plot
- 27. ©2015 Waters Corporation 27 S Plot Common Markers Markers prominent in Long Grain Marker Importance Marker Confidence Markers prominent in Basmati
- 28. ©2015 Waters Corporation 28 Markers of Interest
- 29. ©2015 Waters Corporation 29 Correlation Analysis
- 30. ©2015 Waters Corporation 30 Correlation Analysis: Basmati Markers Prominent markers in basmati
- 31. ©2015 Waters Corporation 31 Correlation Analysis: Long Grain Markers Prominent markers in long grain
- 32. ©2015 Waters Corporation 32 Finding Markers of Interest So, what now?
- 33. ©2015 Waters Corporation 33 Elucidation Elucidation by: — Elemental Composition — Integrated Chemspider Search — Fragment Match
- 34. ©2015 Waters Corporation 34 Elucidation
- 35. ©2015 Waters Corporation 35 Elucidation
- 36. ©2015 Waters Corporation 36 Elucidation
- 37. ©2015 Waters Corporation 37 Elucidation
- 38. ©2015 Waters Corporation 38 Elucidation
- 39. ©2015 Waters Corporation 39 Progenesis QI Database Search
- 40. ©2015 Waters Corporation 40 Progenesis QI Database Search The components of interest can be searched against a number of user customizable databases A list of potential identifications is generated and scored using mass accuracy, isotope distribution, retention time, drift time and fragmentation If the data base contains structures theoretical fragmentation is performed and a fragmentation score is used to rank the potential identifications
- 41. ©2015 Waters Corporation 41 Progenesis QI Database Search
- 42. ©2015 Waters Corporation 42 Progenesis QI Database Search HDMSE MSE
- 43. ©2015 Waters Corporation 43 Further Database Search Results
- 44. ©2015 Waters Corporation 44 Further Database Search Results
- 45. ©2015 Waters Corporation 45 Further Database Search Results
- 46. ©2015 Waters Corporation 46 Further Database Search Results
- 47. ©2015 Waters Corporation 47 Finding Markers of Interest X
- 48. ©2015 Waters Corporation 48 Waters “Omics” Research Platform Solutions with Progenesis QI Informatics Proteomics Metabolomics Lipidomics Authenticity Plant/Food Profiling Plant Metabolomics
- 49. ©2015 Waters Corporation 49 Research to Routine Xevo G2-S Q-ToF SYNAPT G2-Si HDMS X
- 50. ©2015 Waters Corporation 50 Summary of Key Information Points Identification: Elucidation or via database search. Drift and time aligned HDMSE data facilitates the process. Isolation: Progenesis QI alignment and peak picking algorithms ensure markers of all intensities are correctly tracked across all samples. The principle behind the experiments has remained the same. These advancements in hardware and informatics are reducing the size of the task Detection: HDMSE acquisition: High Specificity, enhanced peak capacity over standard MSE acquisition.
- 51. ©2015 Waters Corporation 51 So What Now for Basmati Rice? Method development and proof principle using off the shelf samples. Now require a collaborator with access to well characterised samples that are known pure/adulterated/spiked/suspect. Investigate the use of relevant available databases for facile marker searching. Ideal situation is to get from research to quality control. The principle of detection, isolation and identification can be used for other applications — Contamination investigation — Good tasting product vs bad — Food packaging leachables extractables — Food Metabolomics
- 52. ©2015 Waters Corporation 52 Questions ?