Hi I have just downloaded and installed this (rather complicated) program OpenChrom for OSX. I am using it to see chromatograms and spectra of GC-MS in different formats.
I am, however, unable to search compounds in any library. Would anyone be experienced as to how to use this program and how to obtain and implement a search library to it?
Cheers!
1. NIST 14 (http://www.sisweb.com/software/ms/nist.htm), Wiley (http://www.wiley.com/WileyCDA/WileyTitle/productCd-1118980883.html), Massfinder (http://massfinder.com/wiki/MassFinder_4) and Fiehn (http://www.agilent.com/cs/library/usermanuals/Public/G1676-90001_Fiehn.pdf) libraries are GC-MS specific but commercial ones and huge, which you can buy.
2. I opt for open source and they are available at MoNA:http://mona.fiehnlab.ucdavis.edu/spectra/querytree
3. VOC Binbase is downloadable from Fiehn Lab here:http://fiehnlab.ucdavis.edu/projects/VocBinBase
4. GOLM Database for GC-MS are here: http://gmd.mpimp-golm.mpg.de/download/
5. GC-MS spectra in MassBank can be downloaded from here :http://www.massbank.jp/en/download.html Use the tool here:http://prime.psc.riken.jp/Metabolomics_Software/MassBankToMsp/index.html
6. Drug related library for free: http://www.swgdrug.org/ms.htm
Import the free libraries in .MSP .MSL or .TXT or .NIST formats and then import into OpenChrom to make them work.
If OpenChrom have issues then, NIST AMDIS: http://chemdata.nist.gov/mass-spc/amdis/downloads/ is free for such purposes- well depends what you wish to do!
All the best,
Biswa
1. NIST 14 (http://www.sisweb.com/software/ms/nist.htm), Wiley (http://www.wiley.com/WileyCDA/WileyTitle/productCd-1118980883.html), Massfinder (http://massfinder.com/wiki/MassFinder_4) and Fiehn (http://www.agilent.com/cs/library/usermanuals/Public/G1676-90001_Fiehn.pdf) libraries are GC-MS specific but commercial ones and huge, which you can buy.
2. I opt for open source and they are available at MoNA:http://mona.fiehnlab.ucdavis.edu/spectra/querytree
3. VOC Binbase is downloadable from Fiehn Lab here:http://fiehnlab.ucdavis.edu/projects/VocBinBase
4. GOLM Database for GC-MS are here: http://gmd.mpimp-golm.mpg.de/download/
5. GC-MS spectra in MassBank can be downloaded from here :http://www.massbank.jp/en/download.html Use the tool here:http://prime.psc.riken.jp/Metabolomics_Software/MassBankToMsp/index.html
6. Drug related library for free: http://www.swgdrug.org/ms.htm
Import the free libraries in .MSP .MSL or .TXT or .NIST formats and then import into OpenChrom to make them work.
If OpenChrom have issues then, NIST AMDIS: http://chemdata.nist.gov/mass-spc/amdis/downloads/ is free for such purposes- well depends what you wish to do!
All the best,
Biswa
An example of the use the NIST database is given in https://wiki.openchrom.net/index.php/NIST_DB .
Best regards
Dear colleagues, many thanks for such detailed answers! I will try to implement a local search database later on and update the progress here. My focus is on alkaloids and hydrocarbons, thus I guess I can direct this somehow. I am very happy with the existence of OpenChrom but still find it hard to use and very heavy on my old MacBook. I will try to make this work and foresee some effort. Cheers!
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