Support Information

Table S1. Information on materials used for training data Table S2. Typical ToF-SIMS measurement conditions Table S3. Simplified molecular input line entry system (SMILES) rules. Expression of 1D chemical structure strings in SMILES Table S4. Chemical structure labels (274) were created by segmentation of the 32-molecule strings using SMILES. Table S5. Typical data format Table S6. RF results of chemical structure and material predictions for falsely predicted samples. Table S7. Summary of RF importance for Dataset 1. Mass peaks with the top 10 RF importance values for each chemical structure label. The chemical structures of each label are listed in Table S4. Table S8. RF importance summary for Dataset 2. Mass peaks with the top 10 RF importance values for each chemical structure label. The chemical structures of each label are listed in Table S4. The segmentation of SMILES strings (molecule annotation procedures)