DS Metabolomics Toolkit
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www.dsscience.de
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Description
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The DS Metabolomics Toolkit (DSMT) is an XLL-Addin for
Microsoft
Excel. It contains a range of Excel worksheet functions which are
designed to support analysts working in the field of small molecule
mass spectrometry.
Primarily, DSMT provides straightforward
online access to the PubChem Compound database from
within Excel. It
can quickly retrieve sum formulas, average and exact masses, InChI and
SMILES strings, IUPAC names etc. for a given substance name or synonym.
DSMT functions accessing PubChem via the internet are indicated by the
DSPC acronym in the function name.
Example: retrieve the sum
formula of caffeine
In
addition, DSMT features several offline functions such as the
calculation of exact masses from sum formulae, the addition and
subtraction of the latter as well as convenience functions
related to common mass spec software. A complete function list is
available here.
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Compatibility info
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DSMT is currently under
development and
functionality is added on a continuous basis. DSMT has been tested to
work with Excel 2010 and Excel 2013. It requires the Microsoft .NET
Framework 3.5 or higher to be installed on the executing machine.
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License
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| DSMT is a courtesy of David
Siegel (ds<at>dsscience.de).
The
software is provided 'as-is', without any express or implied warranty.
In no event will the author be held liable for any damages arising from
the use of this software. Anyone is permitted to use this software,
also for commercial applications, and to redistribute it. However, the origin of this software must not be
misrepresented. If you use this software in a product, an
acknowledgment in the product documentation would be appreciated. |
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| Technologies
used |
PubChem Poweruser Interface (PUG
Rest)
Excel
DNA XLL Wrapper (Govert van Drimmelen)
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| Installation |
| DSMT is distributed as a ZIP archive containing four
files (DSMT.xll, DSMT.dll and DSMT.dna, Readme.txt). To install DSMT |
| 1. Download DSMT.zip
and extract all files to a folder of your choice. |
| 2. Open Excel and bring up
the options dialogue by clicking on "File --> Options". |
| 3. Select the "Add-Ins"
tab. On the lower part of the tab, select "Manage: Excel Add-ins" and
click on "Go..." |
4. Browse to the folder
you created in Step 1 and select DSMT.xll. DSMT worksheet functions should now be available.
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Version
history
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27.03.2015 - Version 0.17b - Additional element support, bugfixes.
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21.03.2015 - Version 0.16b - Added full isotope support for exact mass calculation, added DSMW function.
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20.03.2015 - Version 0.15b - Metabolite/Lipid Matrix Generation added, U13C mass retrieval added.
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22.10.2014 - Version 0.12b - Performance improvements/bugfixes, added DSPCQueryTime function.
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14.10.2014 - Version 0.11b -
Added trivial name/description retrieval and CAS nr. validity check.
Improved caching and error handling.
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| 11.10.2014 - Version 0.10b - First release. |
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