NMR and mass spectrometry identity data for S1, S3 and S4

1H NMR and TOF-MS reports of S1 and S4 and the HR-LCMS reports A-D, with the label resolutions and flags of the companion dataset paper. Methods: 1H NMR: Bruker Avance 400 reports (S1, S4). TOF-MS: Waters TOF MS ES+ reports (S1, S4). Facility: the Central Research Facility (CRF), National Institute of Technology Karnataka (NITK), Surathkal. HR-LCMS reports A-D: A = S4 and B = S1 (byte-identical to the S4 and S1 TOF-MS reports, so they appear once), C = S3, D = S4 (per the sample record of the corresponding author). The printouts show no molecular ion above background (flag NO_MOLECULAR_ION); labels rest on sample records and file labels. Layout: per-material folders S1/, S3/ and S4/. Code names: DB4 = S1 (main batch); DBPYBPS = second, less pure S1 batch (flagged, never pooled); DDPYS/DOPYS = S3; DOPS = S4 (source file names resolved against HR-LCMS/NMR, 24 Oct 2026); code-name subfolders S1/S1_DB4, S1/S1_DBPYBPS, S3/S3_DDPYS, S4/S4_DOPS, processed/ (numerical tables) and REF_reference_materials/ where present. MANIFEST.csv gives the SHA-256, material, original code name, original path and acquisition date of every file; see README.md. Acknowledgements: the Central Research Facility (CRF), NITK Surathkal, for the NMR and mass spectrometry measurements. Host materials S1, S3 and S4 were synthesised and supplied by the group of Prof. Jayathirtha Rao Vaidya, CSIR-Indian Institute of Chemical Technology (CSIR-IICT), Hyderabad. M. Dash acknowledges an institutional research fellowship from NITK Surathkal.