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MetaboLynx

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MetaboLynx

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  1. MetaboLynx Automating Drug Metabolism Studies

  2. What is MetaboLynx? • MetaboLynx is the application manager for automated processing and reporting of metabolism data • It is an extension of MassLynx designed specifically for this application • MetaboLynx accelerates the processing and reporting of drug metabolism data • It can help to carry out data manipulation in hours (minutes) where it would previously have taken days (hours)

  3. What is required? • Many metabolites can be predicted • Processing is time-consuming and repetitive • NEED AUTOMATED PROCESSING • Not all metabolites can be predicted • Need to search data for unknowns • They may be hidden by abundant endogenous peaks • Data processing is extremely labour-intensive • NEED AUTOMATED PROCESSING • May need to acquire MS/MS data • Set-up, processing and reporting is time-consuming • NEED AUTOMATED METHOD SET-UP AND PROCESSING

  4. MetaboLynx Flow Path LC/MS Report LC/MS results Acquire control & metabolized samples Create MS/MS method MetaboLynx Auto-start MS/MS Search expected & unexpected Process MS/MS data Append to report Control comparison

  5. MetaboLynx Set-up • Flexible parameters - discovery or development • Batch or single sample analysis • Expected metabolites menu • Unexpected metabolites • Control sample • Search data using MS, PDA or analog • radioactivity detection, fluorescence, etc. • Exact mass measurement and elemental composition • Isotope cluster search • chlorine, bromine, isotopic labeling • Automated MS/MS set-up

  6. MetaboLynx Set-up - Peak Detection

  7. MetaboLynx Set-up - Expected Metabolites

  8. Unexpected Metabolites • Small peaks in complex matrices • Requires intensive data mining • Greatest time-saving through automation • Using chromatogram peak detection • User defined step size and thresholds

  9. Control Comparison • Direct subtraction not feasible • Acquire control and experimental sample • Process control and experimental sample • Identify peaks by mass, RT and response • Specify windows for RT and response • Filter out matching peaks • Utility depends on control sample

  10. MetaboLynx Set-up - Isotope Clusters

  11. Isotope Cluster Plot (Br)

  12. Data Visualization - MetaboLynx Browser

  13. Automated LC-MS/MS • Creates and starts LC-MS/MS acquisition • builds MS/MS method based on browser report • creates new sample list • creates new file name(s) and sample text • automatically starts MS/MS (product ion) acquisition • can choose full automation or manual intervention • processes MS/MS data • adds data to LC-MS report file and browser

  14. MetaboLynx Browser - MS/MS

  15. Instrument Compatibility • ZMD / ZQ (single quad) • LC-MS • Quattro micro / LC / Ultima (triple quad) • LC-MS/MS • processing of precursor and neutral loss data • LCT (oa-TOF) • exact mass LC-MS • Q-TOF micro / II / Ultima • exact mass LC-MS and LC-MS/MS • GCT (GC-TOF)

  16. MetaboLynx - Summary • Automation of metabolism studies • Flexibility for metabolite screening or low level detection • Speed • sample throughput in discovery • data mining in development • Data visualisation and reporting • Not just metabolism • Impurity studies • Further developments on-going