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Need to validate equivalence ratio in ignition delay cases #105

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bryanwweber opened this issue Dec 11, 2017 · 2 comments
Closed

Need to validate equivalence ratio in ignition delay cases #105

bryanwweber opened this issue Dec 11, 2017 · 2 comments

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@bryanwweber
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Need to use the given composition for the ignition delay data point to calculate the equivalence ratio and validate that the given value (if present) is correct.

To do so, need to convert InChI or SMILES to molecular formula. Can use a regex to get molecular formula from InChI, but SMILES will be a little harder. @rwest is thinking about this
@bryanwweber
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Related to #23

@bryanwweber
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This turns out to be not so easy... for instance, what is a fuel and what is an oxidizer? I don't want to force people to include specifications saying "This is a fuel, this is an oxidizer"

@bryanwweber bryanwweber closed this as not planned Won't fix, can't repro, duplicate, stale Feb 5, 2024
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