Open lfnothias opened 3 years ago
1) 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.
2) 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))))
Original_Annotation_KI_calculated = 100.0*(n+(N-n)*((rt-tr_n))/(tr_N -tr_n))
Original_Annotation_KI_calculated = 100.0*(n+(N-n)*((math.log(rt)-math.log(tr_n))/(math.log(tr_N) - math.log(tr_n))))
1) 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.
2) Correct the Kovatz retention index formula from
Original_Annotation_KI_calculated = 100.0*(n+(N-n)*((rt-tr_n))/(tr_N -tr_n))toOriginal_Annotation_KI_calculated = 100.0*(n+(N-n)*((math.log(rt)-math.log(tr_n))/(math.log(tr_N) - math.log(tr_n))))