Metabolomics seminarslides 013111final 110201

ChemSpider: Connecting Chemistry and Mass Spectrometry on the Internet Antony Williams and John Shockcor

A Vision for Our Time ,[object Object],[object Object],[object Object]

It’s about structures… ,[object Object],[object Object],[object Object]

Public Domain Chemistry Databases ,[object Object],[object Object],[object Object],[object Object]

The structure of Vitamin K1 is ???

ChemSpider ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Community Contribution ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

A flexible platform for... ,[object Object],[object Object],[object Object]

For Mass Spectrometrists ,[object Object],[object Object],[object Object],[object Object],[object Object]

What is Metabonomics? ,[object Object]

What is Metabonomics or Metabolomics? ,[object Object],[object Object],[object Object],[object Object]

Direct Infusion of Urine into a Mass Spectrometer

UPLC Lipid Class Separation PC, SM, PG, PE, DG ChoE & TG lyso-PC, lyso-PE

Hybrid High Resolution QTof MS

Extracted Ion Chromatogram of m/z 874.7898

MarkerLynx PCA Analysis of Data Transgenic Mice Study ,[object Object],[object Object]

m/z_RT Pairs Which Describe the Variance Between Transgenic and Wild Type Mice

Trend Plot of Those m/z_RT Pairs Y-axis is the Area of the XIC

Calculation of Elemental Composition & ChemSpider Search of Lipid Maps Database Performed via MarkerLynx

Results of the ChemSpider Search in the MarkerLynx Worksheet

Lipid at RT 4.41 with m/z 806.5695 PC 16:0/22:6 16:0 22:6

Phospholipids Elevated in Transgenic Mice

What Have We Done? ,[object Object],[object Object],[object Object]

Why Do I Like ChemSpider? ,[object Object],[object Object],[object Object]

Linking and Enabling ,[object Object],[object Object],[object Object]

Ideas for Future Work ,[object Object],[object Object],[object Object]

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