Metabolic profile by NMR spect: 79 10*27 combinations possible June 13, 2012, 03:32:01 AM Metabolic profile by NMR spect, 79 228 162 514 264 400 000 000 000 000 combinations possible.Dear colleaguesI\'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 youMichiel Quote Selected