IR/Raman Spectroscopy Analysis
IR spectroscopy data
This page contains a collection of information how to reference analytical data. We provide this page to describe the preferred formatting of analytical evaluations in the Chemotion repository. The given preferences follow standards of journals/publishers and other stakeholders wherever we could find them. Currently, the in particular the format of the metadata of the analytical data (everything before "=") is not reviewed critically. If you have suggestions and comments: please let us know or provide your ideas via the issue tracking option. https://github.com/ComPlat/chemotion_saurus/issues Updated: 01.03.2024
Important IR bands should be included in the experimental details section. Please include the relative intensity in brackets if possible.
Please give the IR spectra analysis in the following form (option a):
- IR (ATR): ṽ [cm-1] = 3058 (vw), 3043 (w), 3031 (w), 1599 (w), 1557 (m), 1533 (vs), 1487 (w), 1459 (m), 1442 (s), 1401 (m), 1366 (vs), 1327 (w), 1313 (m), 1307 (w), 1282 (m), 1264 (w), 1249 (w), 1210 (w), 1180 (m), 1153 (w), 1125 (w), 1102 (w), 1086 (w), 1072 (w), 1061 (w), 1040 (w), 1021 (w), 945 (vs), 931 (m), 914 (w), 849 (w), 800 (w), 748 (vs), 724 (s), 705 (w), 684 (vs), 662 (m), 616 (w), 601 (w).
The following form (option b) is also accepted, while we recommend option a:
- IR (ATR, ṽ) = 3058 (vw), 3043 (w), 3031 (w), 1599 (w), 1557 (m), 1533 (vs), 1487 (w), 1459 (m), 1442 (s), 1401 (m), 1366 (vs), 1327 (w), 1313 (m), 1307 (w), 1282 (m), 1264 (w), 1249 (w), 1210 (w), 1180 (m), 1153 (w), 1125 (w), 1102 (w), 1086 (w), 1072 (w), 1061 (w), 1040 (w), 1021 (w), 945 (vs), 931 (m), 914 (w), 849 (w), 800 (w), 748 (vs), 724 (s), 705 (w), 684 (vs), 662 (m), 616 (w), 601 (w), 575 (m), 540 (w), 506 (w), 492 (w), 436 (m), 419 (w) cm–1.