HPLC Analysis
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, 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: 19.07.2024
Inline notation for HPLC data
The inline notation gives a short summary of the metadata and a list of all peaks/curves. For each peak, the retention time (ret) should be provided in minutes along with the area under the curve given in %. In squared brackets, the assignment to a molecule (if known) can be given. The total area under the curve should be 100% - if not all curves can be defined, the rest % can be given as "others (xx%)". After the listing of single peaks/curves, the final evaluation of the measurement can be given, e.g. 57% conversion.
Examples for desired formatting:
(1) Standard example:
HPLC (VDSpher 100, C18-E, 5 μm, 250 x 4.0 mm; 20 °C; ACN/H2O 10:90 (0-1 min), 10:90 to 99:1 (1-11 min), 99:1 (11-14 min), 99:1 to 10:90 (14-16 min), 10:90 (16-20 min), 1 mL/min; 230 nm): ret [min] (area [%]) = 10.720 (36) [triazine], 7.802 (47) [indazole], others (17%). Conversion of indazole: 57%.