From: <no...@so...> - 2002-11-25 16:21:00
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Bugs item #643622, was opened at 2002-11-25 17:20 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=120024&aid=643622&group_id=20024 Category: None Group: None Status: Open Resolution: None Priority: 9 Submitted By: Egon Willighagen (egonw) Assigned to: Nobody/Anonymous (nobody) Summary: Errors in major isotope determination Initial Comment: While working on closing two bugs related to the Isotope.getMajorIsotope() method, I encountered (IMHO) erroreous data... Looking at carbon in cdk.config.isotopes.xml, I see two isotopes with a total total abundancy percentage of 101.1122% Many more such examples are found in the file... And the method getMajorIsotope() actually uses this to determine the most abundant isotope. This cannot be right. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=120024&aid=643622&group_id=20024 |
From: <no...@so...> - 2002-12-06 09:20:13
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Bugs item #643622, was opened at 2002-11-25 17:20 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=120024&aid=643622&group_id=20024 Category: None Group: None >Status: Closed >Resolution: Fixed Priority: 9 Submitted By: Egon Willighagen (egonw) Assigned to: Nobody/Anonymous (nobody) Summary: Errors in major isotope determination Initial Comment: While working on closing two bugs related to the Isotope.getMajorIsotope() method, I encountered (IMHO) erroreous data... Looking at carbon in cdk.config.isotopes.xml, I see two isotopes with a total total abundancy percentage of 101.1122% Many more such examples are found in the file... And the method getMajorIsotope() actually uses this to determine the most abundant isotope. This cannot be right. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=120024&aid=643622&group_id=20024 |
From: Christoph S. <ste...@ic...> - 2002-11-25 21:12:07
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no...@so... wrote: > Bugs item #643622, was opened at 2002-11-25 17:20 > You can respond by visiting: > https://sourceforge.net/tracker/?func=detail&atid=120024&aid=643622&group_id=20024 > > Category: None > Group: None > Status: Open > Resolution: None > Priority: 9 > Submitted By: Egon Willighagen (egonw) > Assigned to: Nobody/Anonymous (nobody) > Summary: Errors in major isotope determination > > Initial Comment: > While working on closing two bugs related to the > Isotope.getMajorIsotope() method, I encountered (IMHO) > erroreous data... Looking at carbon in > cdk.config.isotopes.xml, I see two isotopes with a > total total abundancy percentage of 101.1122% Many more > such examples are found in the file... And the method > getMajorIsotope() actually uses this to determine the > most abundant isotope. This cannot be right. This is perfectly ok. :-) This is not percent, but an arbitrary scale. For each isotope the most abundant is set to 100 and the others relative to this. The "real" percentages can easily be determined by a simple "Dreisatz" whatever that is in english (I'm really tired at the moment :-)) A further advantage of the existing scheme is that you can just search for a the isotope with "100" instead of comparing all of them. And the numbers are ok. Again, you can convert them to natural abundance percentages by applying a simple equation. Cheers, Chris -- Dr. Christoph Steinbeck (http://www.ice.mpg.de/departments/ChemInf) MPI of Chemical Ecology, Winzerlaer Str. 10, Beutenberg Campus, 07745 Jena, Germany Tel: +49(0)3641 571263 - Fax: +49(0)3641 571202 What is man but that lofty spirit - that sense of enterprise. ... Kirk, "I, Mudd," stardate 4513.3.. |