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nicolejung authored Nov 1, 2023
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Expand Up @@ -52,20 +52,20 @@ Please order the analysis part of your molecules/samples according to:
If detailed peak assignments are made, the type of NOESY or COSY methods used to establish atom connectivities and spatial <br />relationships should be identified in the Supporting Information.

## Datasets assigned to analyses
Adding data to a sample/reaction/other entities in the Chemotion repository (and Chemotion ELN) follows a certain sructure that consist of
- analyses <br />
-- datasets <br />
--- attachments <br />
Adding data to a sample/reaction/other entities in the Chemotion repository (and Chemotion ELN) follows a certain structure that consists of
-- analyses <br />
--- datasets <br />
---- attachments <br /> <br />
You can assign as many datasets to an analysis as you have and want to provide. You can add as many attachments to each dataset as you have and want to provide
Please keep the following rules in mind: <br />
- analyses -> each measurement type should be added with a new analysis section. Whenever you can assign another ontology term, this means you need another analysis type to describe your data <br />
-- datasets -> a dataset summarizes the data that were gained in a specific measurement. Each measurement is added as a dataset. If you repeat the measurement with a change of one or several parameters (e.g. other solvent, increase of temperature, number of scans etc, hen please add another dataset to the same analysis section) <br />
--- attachments -> attachments are considered as different representations of a certain measurement (=dataset). You can add as many files as you have as long as the describe the same measurement under with the same parameters <br />
That means: please add all represenations (file formats, images, original data etc) that you gained for one experiment in the form of various attachments to the same dataset.
-- analyses -> each measurement type should be added with a new analysis section. Whenever you can assign another ontology term, this means you need another analysis type to describe your data <br />
--- datasets -> a dataset summarizes the data that were gained in a specific measurement. Each measurement is added as a dataset. If you repeat the measurement with a change of one or several parameters (e.g. other solvent, increase of temperature, number of scans etc, then please add another dataset to the same analysis section) <br />
---- attachments -> attachments are considered as different representations of a certain measurement (= dataset). You can add as many files as you have as long as they describe the same measurement with the same parameters <br />
That also means: please add all represenations (file formats, images, original data etc) that you gained for one experiment as multiple attachments to the same dataset.

**Examples:**
How to add an NMR experiment done in differnt solvents such as CDCl<sub>3</sub>, DMSO-d<sub>6</sub>? <br />
Please create two datasets within one analysis and name them according to the differnt setting, e.g. 1H NMR in DMSO, 1H NMR in CDCl3.
Please create two datasets within one analysis and name them according to the different setting, e.g. 1H NMR in DMSO-d<sub>6</sub>, 1H NMR in CDCl<sub>3</sub>.



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