Installation and operation notes for
There are two important dependencies for the program.
- R (https://www.r-project.org/)
- Open Babel (http://openbabel.org/wiki/Main_Page)
Follow operating system dependent installation instructions for both programs prior to running the NIST DART-MS Library Builder program.
Once the previously mentioned programs are installed, ensure that the "main_file.xlsx" and "main_folder" as described in the application note, is added to the "DART-MS-DBB" folder. Refer to this folder as the parent folder.
Open R and change the working directory to the parent folder.
Enter the following:
source('asm_DARTMSDB-BuilderScript-v#.R')
where v# is the version number of the script being used. Follow the prompts to provide the program information about the database to be constructed.
The program will provide updates about the construction process and will notify the user when the database has been produced. The database will be produced as a general purpose structure data file (.SDF) AND as an R data-table. For users on Windows operating systems, the .SDF format library can be converted to NIST MS Search format using Lib2NIST and then explored using NIST MS Search v2.4 for general mass spectral analysis. These software tools can be downloaded at https://chemdata.nist.gov
For assistance using this tool or help with other NIST tools for mass spectral analysis, please contact: arun.moorthy@nist.gov or DARTdata@nist.gov or massspec@nist.gov
DISCLAIMER: The DART-MS-DBB script is an open-source research tool for constructing DART-MS libraries. The authors cannot guarantee the accuracy nor validate the claims of others using results generated by this software. Please use appropriately.