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