Posts tagged file formats

Apr 28, 2026

Spectroscopy file formats from 1988 to today

How NMR, IR, UV-Vis and mass spectra are stored on disk, from JCAMP-DX to mzML, nmrML and NMReDATA, and which formats keep the structure with the spectrum.

Apr 27, 2026

Cheminformatics file formats from 1971 to today

How molecules are stored on disk, from the PDB format and MDL molfiles to CIF, CML, CDXML and CXSMILES, with ethanol as the running example.

file formats cheminformatics sdf

aspirin.molV2000

 13 13  0  0  0  0  0  0  0  0999 V2000    2.2500    3.2476    0.0000 C   0  0  0      1.5000    1.9486    0.0000 C   0  0  0      0.0000    1.9486    0.0000 O   0  0  0      2.2500    0.6495    0.0000 O   0  0  0      3.7500    0.6495    0.0000 C   0  0  0      4.5000    1.9486    0.0000 C   0  0  0      6.0000    1.9486    0.0000 C   0  0  0      6.7500    0.6495    0.0000 C   0  0  0