Abstract: Conventional high-resolution mass spectrometry (HRMS) analysis predominantly depends on comparing the mass-to-charge ratios of target molecules with spectral data. This approach is not only time-consuming and labor-intensive but also poses considerable difficulties in deducing structures of unknown compounds. To overcome these limitations, we developed an automated HRMS analysis software that substantially reduces both the technical barriers and workload associated with HRMS interpretation. The software features an intuitive interface and straightforward operation, catering to users with diverse experience levels. Teaching practice evaluations demonstrate that the HRMS analysis software surpasses traditional solutions in efficiency, user-friendliness, and accuracy. By enabling students to focus on spectral interpretation rather than procedural details, the software effectively enhances their comprehension of structural analysis in organic chemistry and facilitates deeper integration of HRMS technology into chemical education.

Key words: Organic chemistry, Classroom teaching, High-resolution mass spectrometry, Software development