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Introduced scaling factor in Kovats computation to handle skipped alkanes #76

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merged 4 commits into from
Jan 26, 2022

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@hechth hechth commented Jan 26, 2022

If a reference value is missing now, the RI is not assumed to increase in 100 steps but it is actually scaled to the increment between the steps, so actual piecewise linear interpolation.

Closes #75

@hechth hechth requested review from maximskorik and xtrojak January 26, 2022 09:58
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Looks good to me. Good job!

@hechth hechth merged commit 22d0937 into RECETOX:main Jan 26, 2022
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Error in Kovats RI computation
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