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 licensed mark, keep their original license and are not affected by the CC-by.
The 7GR EXCEL + HR2 software was originally tested with 32-bit Office and EXCEL 2003 and WIN XP as well as EXCEL 2007 and VISTA Ultimate 64bit. Since 2021 the Seven Golden Rules are also 64-bit EXCEL compatible, thanks to the .NET DLL of MWTWIN at PNNL [LINK].
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). This old version of the 7GR only works on MS Excel 32bits. 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 calculated in 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 latest version is v46 which contains all the data and validation , the 64-bit update only contains the new EXCEL sheet. Therefore it is recommended to download and extract both ZIP files.
Download Section:
The Seven Golden Rules v46 can be downloaded here as (42 Mbyte, recommended download, contains all data) [ZIP].
The Seven Golden Rules v46 for 64-bit Office update can be found here (10 Mbyte, only XLSM, not all data) [ZIP]
The Seven Golden Rules are also implemented into MS-FINDER you can find the software here [LINK].
The Seven Golden Rules calculate the following properties:
| 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 for the 32-bit version 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)
- 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
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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