QizhiSu/mspcompiler: Compile Mass Spectral Libraries from Various Sources

Mass spectral library is of great importance for annotating mass spectrometry data. There are various libraries scatter around, be it commercial like NIST library or publicly available such as MoNA and GNPS. And yet, no tool is viable for compiling and organizing these libraries into a neat, well-organized, and up-to-date library. MS-DIAL is one of the excellent open-source tools to process MS data, which uses a library in msp format for annotation purpose. Since version 4.70, MS-DIAL is capable of viewing molecular structures making use of the SMILES field in the msp library file. However, some ready-made msp files do not have the SMILES field. In the case of EI library, the msp file converted from the NIST library by lib2nist does not contain the RI (retention index) field which is an additional measure to increase the identification confidence in GC-MS data. Moreover, the GNPS library is in mgf format and therefore has to be first converted into msp format and then combined with others. For this reason, the mspcompiler package aims to offer ways to compile and organize the latest mass spectral libraries into a well-organized msp file that can be better used by other tools, mainly MS-DIAL.

install.packages("remotes")
remotes::install_github("QizhiSu/mspcompiler")