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MetaboLynx. Automating Drug Metabolism Studies. 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

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Metabolynx

MetaboLynx

Automating Drug Metabolism Studies


What is metabolynx
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)


What is required
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


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


Metabolynx set up
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




Unexpected metabolites
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


Control comparison
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





Automated lc ms ms
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



Instrument compatibility
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)


Metabolynx summary
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


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