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Metabolomics seminarslides 013111final 110201

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Royal Society of Chemistry
Royal Society of Chemistry
Tecnología
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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 ???
Vitamin K1
ChemSpider ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
 
 
For Synthetic Chemists
For NMR Spectroscopists
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]
Full Metabolic Pathway Chart
Kreb’s Cycle
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
High Resolution MS of a TAG
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
Hit Details in ChemSpider
Hybrid High Resolution QTof MS
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]
Thank You!!!

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