Chemical bonds, logic and math.. Oh my..

[redwingii@comcast.net]

This is going to get complicated quick…

 

I am trying to discriminate between 2 molecules.   The molecules both have nearly the identical structure but —  Sample A has a O bond between between the H3C and the CH3 atoms and sample B has a HO bond between the H3C and CH3.   I realize how subtle of a difference there is, but I also know that C-H ; O-H ; N-H bonds are very reactive to NIR.

 

In practice the complete spectrum between the 2 samples are nearly identical, but Im pretty sure I found where the O and HO makes a significant change between them.  This boils down to I have one quantative model, that model could be either A or B.  By using a second model I can determine if the sample is either A or B.

 

So my brain can look at the 2 models and values and make pretty good guesses whether the sample is A or B and what percentage it likely is…

 

How do I tell SCiO what I’m trying to do??

 

 

[redwingii@comcast.net]

OOPS…

 

The molecular difference wasn’t quite right when I explained it..

Sample A was correct with the oxygen linking the H3C and CH3..

Sample B is where I screwed up.  The addition of the hydrogen atom breaks the H3C – CH3 chain.  The addition makes the OH hang off the CH3 side of the chain.

 

 

 

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