Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry
Tobias Kind and Oliver Fiehn 

Published in BMC Bioinformatics 2007, 8:105

http://www.biomedcentral.com/1471-2105/8/105/
http://dx.doi.org/10.1186/1471-2105-8-105
http://fiehnlab.ucdavis.edu/projects/Seven_Golden_Rules/
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Parts of this supplement (the Seven Golden Rules) are published under 
the creative commons license (Attribution (by)).
This license lets others distribute, remix, tweak, and build upon your work, even commercially, 
as long as they credit you for the original creation.
http://creativecommons.org/licenses/by/3.0/

All other parts of the supplement like HR2, MWTWIN, vc_redist, 
parts of code that contain a license mark;
keep their original license and are not affected by the CC-by.

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The whole supplement section are several (6000) files with several (4) GBytes.
Only the most important results are presented here:
Lates updates are found at: http://fiehnlab.ucdavis.edu/projects/Seven_Golden_Rules/

0)	IF you want to use the EXCEL scripts do the following
1) 	For HR2-all-res.exe you have to install vcredist_x86.exe and 
2) 	The latest version of the Molecular Weight Calculator for Windows 9x/NT/00/ME/XP is Version 6.38:
	Available at: http://ncrr.pnl.gov/software/ (3.1 MB, February 18, 2006)

Folders:
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*** 6000-real-world-examples
Contains the TCSA, DrugBank, DNP, and Unknown test sets, calculated from existing formulas
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*** counting-molecule-formula-space
How to generate all molecular formulae in the universe
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*** golden-rules-latest-version
This is the EXCEL version, which requires SCRIPTS allowed + HR2-all-res.exe + MWTWIN installed
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*** HR2-formula-generator (Hau)
This is the brute force formula generator HR2 + source code 
HR2 is published under GPL (Seven Golden Rules are not)
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*** pubchem-validation
This is the test set for PubChem, showing outliers
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*** single-new-examples
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*** vc_redist
Microsoft DLLs
used to run HR2-all-res.exe and HR2-fast-all-res-count.exe
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*** MWTWIN (freeware, Monroe)
This is Molecular Weight Calculator v3.67 (which works with the 7GR)
You need the old VB DLL version, the .NET (dot net) DLL does not work with EXCEL
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*** isotope generating algorithms (GPLd)
emass
qmass
libmercury++
ipc

If someone with programming skills please step-forward and use HR2
and the the VBA routines and internal 700,000 formula DB
and one of these isotope algorithms and compile a single program.

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Please E-Mail me with questions: tkind@ucdavis.edu
http://fiehnlab.ucdavis.edu/staff/kind/
Tobias Kind
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