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Messages - Thomeer Michiel

1
NMR Interest Group / Metabolic profile by NMR spect: 79 10*27 combinations possible
Metabolic profile by NMR spect, 79 228 162 514 264 400 000 000 000 000 combinations possible.

Dear colleagues

I\'m very young in the field of metabolomics. We use SIMCA-P+ to calculate with PLS and OPLS the best metabolic profile (NMR-spect) that can distinguish between presence or absence of disease.

However searching the best combination within 96 metabolites is a huge manual work. If I calculate the possible combinations with 96 metabolites, 79 228 162 514 264 400 000 000 000 000 combinations are possible.

Can somebody help me with a programme that selects the combinations with the best possible sensitivity/spec for presence of disease?

Thank you

Michiel
2
NMR Interest Group / Metabolic profile by NMR spect: 79 10*27 combinations possible
Metabolic profile by NMR spect, 79 228 162 514 264 400 000 000 000 000 combinations possible.

Dear colleagues

I\'m very young in the field of metabolomics. We use SIMCA-P+ to calculate with PLS and OPLS the best metabolic profile (NMR-spect) that can distinguish between presence or absence of disease.

However searching the best combination within 96 metabolites is a huge manual work. If I calculate the possible combinations with 96 metabolites, 79 228 162 514 264 400 000 000 000 000 combinations are possible.

Can somebody help me with a programme that selects the combinations with the best possible sensitivity/spec for presence of disease?

Thank you

Michiel