library search
John
I am interested in a software that can create a custom library of
mass spectra and provide tools for searching the custom library with
new samples. I know AMDIS can do it. Any other suggestions?
Thanks
J
Alden
Please see the following link：
http://www.peptideatlas.org/speclib/
Chip Cody
} On Mar 8, 9:07 am, John <thesis1...@gmail.com> wrote:
}
} } Hi all,
} } I am interested in a software that can create a custom library of
} } mass spectra and provide tools for searching the custom library with
} } new samples. I know AMDIS can do it. Any other suggestions?
} } Thanks
} } J
}
The best answer depends on what kind of data you want to search.
If you are working with nominal-mass ("low-resolution") data for small
molecules, the NIST search GUI provides a means for creating a user
library and searching it with a variety of tools.
If you are collecting exact-mass ("high-resolution) data for small
molecules or materials, my SearchFromList program in "Mass Spec Tools"
has a function for searching a database that consists of text-format
exported mass spectra stored in a specific directory on the disk. It
also supports searching a complex mass spectrum for target compounds
based on exact masses and includes various tools for examining mass
defects and manipulating single high-resolution mass spectra. The
program is available from ChemSW and there is a downloadable demo
version. Unfortunately, the product description page <http://
www.chemsw.com/13057.htm> is out of date and does not contain a
program description for that and several other new programs included
in the package.
If you want to search protein/peptide data, there are several
different packages available. That requirement deserves a separate
answer.
Chip
LC Resources
You can downlaod a free copy the NIST MS Search Program with a sample
database that will allow you to do what you want.
http://chemdata.nist.gov/mass-spc/Srch_v1.7/NISTDEMO_05.exe
Regards;
O. David Sparkman
Consultant-At-Large
"John" <thesi...@gmail.com> wrote in message
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