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MetaboLynx PowerPoint PPT Presentation

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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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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


  • 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


  • May need to acquire MS/MS data

  • Set-up, processing and reporting is time-consuming



MetaboLynx Flow Path


Report LC/MS results

Acquire control & metabolized samples

Create MS/MS method


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

Metabolynx set up peak detection

MetaboLynx Set-up - Peak Detection

Metabolynx set up expected metabolites

MetaboLynx Set-up - Expected Metabolites

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

Metabolynx set up isotope clusters

MetaboLynx Set-up - Isotope Clusters

Isotope cluster plot br

Isotope Cluster Plot (Br)

Data visualization metabolynx browser

Data Visualization - MetaboLynx Browser

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

Metabolynx browser ms ms

MetaboLynx Browser - MS/MS

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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