IR/Raman Spectroscopy Analysis
IR spectroscopy data​
This page contains a collection of information on how to reference analytical data. The Chemotion team provides 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 the Chemotion team could find them. Currently, in particular the format of the metadata of the analytical data (everything before "=") is not reviewed critically. Users with suggestions and comments are welcome to let the Chemotion team know or provide their 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): á¹½ [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, although the Chemotion team recommends 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.