Hello,
does anybody know how to convert NIST library into *.MSP format? I have used lib2nist for this purpose; however, there is no retention information in the *.MSP file.
any answer will be appreciated.
Thank you in advance.
Dear all, I have developed an R package (mspcompiler) to compile either EI or tandem mass libraries from various sources into a single msp file that can be used in MS-DIAL. If you are interested in it, please feel free to try. Any questions and suggestions will be appreciated. For EI libraries, the NIST library (if you have it installed) can be exported by Lib2NIST, but the obtained msp file does not have retention index (RI) and SMILES which is now can be used to see the chemical structures in MS-DIAL. The mspcompiler package offers ways to add the SMILES and experimental RI (from your NIST installation). And you can also compile the RIKEN, MoNA, and SWGDRUG GC-MS libraries as well. For tandem mass libraries, the NIST msms library (if you have NIST GC-MS library installed, you may probably have the NIST msms library as well, which might not be well recognized) can be organized with SMILES as well. In addition, you are able to add and re-organize the RIKEN, MoNA, and GNPS libraries as well. Please read https://github.com/QizhiSu/mspcompiler for more detail.
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