Metabolite set enrichment analysis using the ChemRICH software

1. Unit 10.2
ChemRICH exercise
Dinesh Barupal
dinkumar@ucdavis.edu

2. ChemRICH: Exercise

3. ChemRICH : Data preparation
Example dataset available in the chemrich example folder
spring_2018_metabolomics_course_chemrich_example
Use PubChem Identified Exchange Service to obtain identifiers, InchiKeys and SMILES for compound names.

4. ChemRICH input file errors -
• Duplicate PubChem CIDs
• Duplicate names
• Missing SMILES codes
• Missing p-value or fold-change
• Headers mismatch
• > 1000 compounds

5. Perform ChemRICH analysis
www.ChemRICH.us
Paste your data in this box

6. Explanation of results
Editable power-point slide

7. Explanation of results

8. Download/interact with results
Imino Acids
Saturated_Lysophosphatidylcholines
Lysophospholipids
Unsaturated_Lysophosphatidylcholines
NewCluster_32
Cholestenes
Phosphatidylethanolamines
NewCluster_14
Unsaturated_Phosphatidylcholines
Sphingomyelins
Diglycerides
Plasmalogens
Unsaturated_Ceramides
Galactosylceramides
Cholesterol Esters
0
10
20
30
0 5 10 15 20
median XlogP of clusters
-log(pvalue)

9. Explanation of results

10. Explanation of results

11. User provided classes
http://chemrich.fiehnlab.ucdavis.edu/ocpu/library/ChemRICHTest3/www/class.html