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Seven Golden Rules Software

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.

The 7GR EXCEL + HR2 software were recently tested with EXCEL 2003 and WIN XP as well as EXCEL 2007 and VISTA Ultimate 64bit.

Warning: Parts of the 7GR software use an older version of MWTWIN. Please update the isotopic mass table to the latest IUPAC recommendations [PDF] or simply check the numbers provided (for ultra-accurate mass measurements).

The Seven Golden Rules v46 can be downloaded here as [ZIP].

 Seven-Golden-Rules.png




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).
 

Molecular Formula      
 
Molecular formula. Dots allow, but no dashes ,spaces
and other chars, you can add double formulae they will
be uniquified
C
 
Number of carbons (calculated by MWTWIN)
H
 
Number of hydrogens
Br
 
Number of bromines
Cl
 
Number of chlorines
F
 
Number of flourines
N
 
Number of nitrogens
O
 
Number of oxygens
P
 
Number of phosphorus
S
 
Number of sulfurs
Si
 
Number of silicon
Exist
 
Tells if formula exist according to seven golden rules
Lewis Check
 
Calculates LEWIS check (old octed rule, even electrons)
SeniorMax
 
Calculates SENIOR rule (if a molecular graph can be built)
DU
 
Calculates Number of Rings and Double Bond
equivalents for standard valences - only usefull for
CHO compounds
# e-
 
Number of electrons for maxium valences (N=5, P=5, N=6)
#Atoms
 
Number of atoms
LEWIS Sum
 
Number of electrons for ground state valences
H/C
 
Hydrogen / carbon ratio
H/C OK
 
Hydrogen / carbon ratio >0 and <6
N/C
 
nitrogen / carbon ratio
O/C
 
oxygen / cartbon ratio
P/C
 
phosphorus/carbon ratio
S/C
 
sulfur/carbon ratio
NOPS Check
 
NOPS/carbon ratio check
HNOPS Probab
 
NOPS /carbon high probability range check
(-TMS)
 
formula with all TMS (trimethyl-silyl groups) subtracted
- put these formulae again into search range (only
calculated if Si in formula)
M+H
 
Molecular formula + H
M-H
 
Molecular formula - H
accurate mass
 
accurate isotopic mass [u] or [Da], calculated by
MWTWIN (all elements allowed, but not reported)
ppm
 
mass accuracy in ppm (if accurate measured mass is entered)
M
 
isotopic abundance of M in [%]
M+1
 
isotopic abundance of M+1 in [%]
M+2
 
isotopic abundance of M+2 in [%]
M+3
 
isotopic abundance of M+3 in [%]
M+4
 
isotopic abundance of M+4 in [%]
M+5
 
isotopic abundance of M+5 in [%]
M+6
 
isotopic abundance of M+6 in [%]
M+7
 
isotopic abundance of M+7 in [%]
free
 
free
 
d M+1
 
difference (measured-calculated) isotopic abundance of M+1 in [%]
d M+2
 
difference (measured-calculated) isotopic abundance of M+2 in [%]
d M+3
 
difference (measured-calculated) isotopic abundance of M+3 in [%]
d M+4
 
difference (measured-calculated) isotopic abundance of M+4 in [%]
score
 
score according to isotopic abundance error (no ppm
values are included)
Found
 
"Found" or "NO" if found in databases
Clean Formula
 
Clean formula obtained by MWTWIN
This formula is linked to a 30 million compound DB
Pubchem Found
 
if found in 12 Mio Pubchem compound formulae (unique ~ 700,000 formulae)
DNP Found
 
if found in natural compound database
Peptide Found
 
if found in peptide database
Target Found
 
if found in a self selected target database (here its
KEGG) to focus f.e. On drugs, environmental
compounds etc
 

 

 
 
 
Installation issues with later Office versions (2003 and up) and VISTA, WIN7 in 64 bit mode, can lead to error messages that certain libraries are not installed. These errors include:
> Microsoft Visual Basic
> Compile error: Can´t find project or library
> strBuffer = Space(dhcMaxPath)

Solution: Make sure all the following DLLs, EXE and TLBs are installed:
(Check EXCEL--> Developer --> Visual Basic --> Tools --> References)

1) MWTWINdll.dll
2) Microsoft Office 12.0 Object Library
3) Microsoft Forms 2.0 Object Library
4) OLE Automation
5) Microsoft EXCEL 12.0 Object Library
6) Visual Basic for Applications

---
Example path based on standard installation path (can change depending on machine and OS version)

MwtWinDll
C:\Windows\SysWOW64\MwtWindll.dll
Office
C:\Program Files (x86)\Common Files\Microsoft Shared\OFFICE12\MSO.DLL
MSForms
C:\Windows\SysWOW64\FM20.DLL
stdole
C:\Windows\SysWOW64\stdole2.tlb
Excel
C:\Program Files (x86)\Microsoft Office\Office12\EXCEL.EXE
VBA
C:\Program Files (x86)\Common Files\Microsoft Shared\VBA\VBA6\VBE6.DLL