Convert carbon markers RT in minutes to match library spectral library #727
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The documentation indicates the carbon marker file must be in minutes: https://ccms-ucsd.github.io/GNPSDocumentation/gc-ms-library-molecular-network/ But the retention index calculation requires retention time in seconds.
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Fix the RT units
The documentation indicates the carbon marker file must be in minutes:
See https://ccms-ucsd.github.io/GNPSDocumentation/gc-ms-library-molecular-network/
But the retention index calculation requires retention time in seconds.
Correct the Kovatz retention index formula from
Original_Annotation_KI_calculated = 100.0*(n+(N-n)*((rt-tr_n))/(tr_N -tr_n))to
Original_Annotation_KI_calculated = 100.0*(n+(N-n)*((math.log(rt)-math.log(tr_n))/(math.log(tr_N) - math.log(tr_n))))