ASMS 2009
Seven Golden Rules Software
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The Seven Golden Rules and 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.
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.
The 7GR EXCEL + HR2 software were recently tested with EXCEL 2003 and WIN XP as well as EXCEL 2007 and VISTA Ultimate 64bit.
The Seven Golden Rules can be downloaded here as [ZIP].
The 7GR can be used in manual mode (molecular formulas need to be entered) or automatic batch mode which is the preferred mode by entering the experimental neutral mass (without adducts - an adduct calculator is provided), the experimental isotopic abundances, assumed mass accuracy and isotopic pattern accuracy and suspected elements (CHNSOPFlClBrSi). Up to 60,000 experimental values can be calculatedin one batch run. One single calculation is usually finished in 20-30 seconds. Due to the overhead by the EXCEL calculations several thousand values can take hours. The minimum latest version is v46.
The Seven Golden Rules calculate the following properties:
(If the table seems weird formatted load the free FireFox replacement for Internet Explorer).
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Molecular Formula
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Molecular formula. Dots allow, but no dashes ,spaces
and other chars, you can add double formulae they will be uniquified |
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C
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Number of carbons (calculated by MWTWIN)
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H
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Number of hydrogens
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Br
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Number of bromines
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Cl
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Number of chlorines
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F
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Number of flourines
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N
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Number of nitrogens
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O
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Number of oxygens
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P
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Number of phosphorus
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S
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Number of sulfurs
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Si
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Number of silicon
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Exist
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Tells if formula exist according to seven golden rules
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Lewis Check
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Calculates LEWIS check (old octed rule, even electrons)
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SeniorMax
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Calculates SENIOR rule (if a molecular graph can be built)
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DU
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Calculates Number of Rings and Double Bond
equivalents for standard valences - only usefull for CHO compounds |
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# e-
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Number of electrons for maxium valences (N=5, P=5, N=6)
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#Atoms
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Number of atoms
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LEWIS Sum
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Number of electrons for ground state valences
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H/C
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Hydrogen / carbon ratio
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H/C OK
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Hydrogen / carbon ratio >0 and <6
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N/C
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nitrogen / carbon ratio
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O/C
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oxygen / cartbon ratio
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P/C
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phosphorus/carbon ratio
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S/C
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sulfur/carbon ratio
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NOPS Check
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NOPS/carbon ratio check
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HNOPS Probab
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NOPS /carbon high probability range check
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(-TMS)
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formula with all TMS (trimethyl-silyl groups) subtracted
- put these formulae again into search range (only calculated if Si in formula) |
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M+H
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Molecular formula + H
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M-H
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Molecular formula - H
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accurate mass
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accurate isotopic mass [u] or [Da], calculated by
MWTWIN (all elements allowed, but not reported) |
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ppm
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mass accuracy in ppm (if accurate measured mass is entered)
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M
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isotopic abundance of M in [%]
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M+1
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isotopic abundance of M+1 in [%]
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M+2
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isotopic abundance of M+2 in [%]
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M+3
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isotopic abundance of M+3 in [%]
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M+4
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isotopic abundance of M+4 in [%]
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M+5
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isotopic abundance of M+5 in [%]
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M+6
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isotopic abundance of M+6 in [%]
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M+7
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isotopic abundance of M+7 in [%]
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free
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free
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d M+1
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difference (measured-calculated) isotopic abundance of M+1 in [%]
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d M+2
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difference (measured-calculated) isotopic abundance of M+2 in [%]
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d M+3
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difference (measured-calculated) isotopic abundance of M+3 in [%]
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d M+4
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difference (measured-calculated) isotopic abundance of M+4 in [%]
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score
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score according to isotopic abundance error (no ppm
values are included) |
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Found
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"Found" or "NO" if found in databases
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Clean Formula
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Clean formula obtained by MWTWIN
This formula is linked to a 30 million compound DB |
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Pubchem Found
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if found in 12 Mio Pubchem compound formulae (unique ~ 700,000 formulae)
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DNP Found
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if found in natural compound database
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Peptide Found
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if found in peptide database
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Target Found
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if found in a self selected target database (here its
KEGG) to focus f.e. On drugs, environmental compounds etc |
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Created by
kind
Last modified 2009-10-11 05:49 PM
Last modified 2009-10-11 05:49 PM
