From: E.L. W. <e.w...@sc...> - 2004-12-17 09:52:42
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=2D----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 On Friday 17 December 2004 10:41, Stefan Kuhn wrote: > Am Friday 17 December 2004 10:43 schrieb E.L. Willighagen: > > You should the masses for the natural isotope mixtures... > > > > So we need a MFAnalyser.getNaturalMass() method... but I think you spoke > > Christoph about that by now :) > > Right. Going to implement this right now. Make sure you understand the differences between: <abundance dictRef=3D"cdk:relativeAbundance">100.0</abundance> and <abundance dictRef=3D"cdk:absoluteAbundance">1.59</abundance> Which refer to the 'cdk' dictionary of which a HTML version is at: http://cdk.sourceforge.net/dict-cdk.html Which does not describe them yet, hehehe ... Ok, here are the definitions: relative abundance: the major isotope has abundance 100 by default, and the other isotopes have abundances relative to the major one absolute abundance: for each isotope the abundance is given as a percentage, and the sum of all these abundances is 100% isotope abundance: the amount of isotope of one element compared with the amounts of the other isotopes of that element in a natural mixture of isotopes. Egon =2D --=20 e.w...@sc... PhD-student on Molecular Representation in Chemometrics Radboud University Nijmegen http://www.cac.science.ru.nl/people/egonw/ GPG: 1024D/D6336BA6 =2D----BEGIN PGP SIGNATURE----- Version: GnuPG v1.0.7 (SunOS) iD8DBQFBwqxSd9R8I9Yza6YRAjnRAKCOdhVhkEAdecsX3UEj84pTISDwwgCfZMaM poo04pne6yf1v+ZRJshZcYM=3D =3D2uMD =2D----END PGP SIGNATURE----- |