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Topic: Metabolic profile by NMR spect: 79 10*27 combinations possible (Read 3815 times) previous topic - next topic

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
- Michiel -

Metabolic profile by NMR spect: 79 10*27 combinations possible

Reply #1
Hello,
I am also having this kind of problem with my QSAR work. I have 37 molecules and nearly 300 descriptors to build a meaningfull QSAR model. According to my searches and reading there are many ways to select right combintaion. For examaple Statistica software has a function to choose variable form a list based on their probablistic possiblities. But some times it does not work.
\"Genetic Algorithms\" which combinies variables to select best subset is the best solution. As far as I know older versions of Statistica is capable with it.