ESI mass spectra for LC-MS compound identification were obtained from the GNPS database, which contains 150,798 unique compounds and 481,093 ESI mass spectra. From this database, 22 GNPS libraries were selected, focusing on high-quality mass spectra generated under the positive ion mode, narrowing it down to 25,576 unique compounds. After preprocessing similar to Huber et al. (2021), including mass to charge (m/z) value limitation and intensity filtering, 14,705 unique compounds with 17,103 ESI mass spectra remained. This refined set included 13,458 compounds with single mass spectra and 1,247 randomly chosen compounds with multiple mass spectra, resulting in 14,705 unique compounds for the constructed library. The final query data comprised 1,144 unique compounds with 2,263 ESI mass spectra and a range of m/z values from 100 to 1,000. EI mass spectra were sourced from the NIST Chemistry WebBook and the NIST 08 Mass Spectral Library, serving as reference and query data, respectively. The WebBook provided details on 23,721 unique compounds, while the NIST 08 library included 18,569 unique compounds with 28,307 mass spectra. After aligning the query data with the reference, 12,850 unique compounds with 21,516 mass spectra, ranging from m/z values of 1 to 892, remained in the query data for analysis.