Help:Investigation Import From File

What can be imported?

Investigations are basically tables of data describing experiments. The columns represent the properties of the experiments, each row is a new experiment. That means they can be represented as Excel sheets.

Each type of investigation needs a particular set of properties. The Excel templates of these properties for the different types are listed below. Important to note is the handling of molecules. They are represented by their InchI-Key as well as by (one of) their MOLFILE-representation. The latter is necessary to display the molecule. That means that the columns for molecules appear always as 2 columns in the excel file. First the column for the InchI-Key followed by the column of the MOLFILE. The latter has the suffix "_data". For example: The property "Catalyst" of the investigation would appear in the excel sheet with the column "Catalyst" and "Catalyst_data"

Example

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TON CH4 < 100

	cat	cat conc [µM]	PS	PS conc [mM]	e-D	e-D conc [M]	solvent A	.	additives	.	.	.	TON CO	TON CH4	TON H2	.	.	lit
1.	Fe(DHPP)Cl	0.002	Ir(ppy)3	0.2	TEA	0.05	MeCN						139	26	15			[Vld17]
2.	Fe(pTMAPP)Cl5	0.002	Ir(ppy)3	0.2	TEA	0.05	MeCN		TFE				240	66	73			[Vld17]
3.	Fe(pTMAPP)Cl5	0.002	[Ir(ppy)2(bpy)][PF6]	0.2	DIPEA	0.05	MeCN						20	3	4			[TVL18]
4.	Fe(pTMAPP)Cl5	0.002	Ir(ppy)3	0.2	TEA	0.05	MeCN						367	79	26			[Vld17]
5.	Fe(pTMAPP)Cl5	0.01	Molecule:100493	1	TEA	0.1	DMF		TFE				140	29	23			[VLD18]
6.	Fe(pTMAPP)Cl5	0.01	Molecule:100493	1	TEA	0.1	DMF						50	8	8			[VLD18]
7.	Fe(pTMAPP)Cl5	0.002	Ir(ppy)3	0.2	TEA	0.05	MeCN							89	18			[Vld17]
8.	Fe(pTMAPP)Cl5	0.002	Ir(ppy)3	0.2	TEA	0.05	MeCN						198	31	24			[Vld17]
9.	Fe(pTMAPP)Cl5	0.01	Molecule:100493	1	TEA	0.1	DMF		TFE				71	14	10			[VLD18]
10.	Fe(pTMAPP)Cl5	0.002	Ir(ppy)3	0.2	TEA	0.05	MeCN							89	18			[TVL18]
11.	Fe(pTMAPP)Cl5	0.002	Ir(ppy)3	0.2	TEA	0.05	MeCN						198	31	24			[TVL18]
12.	Fe(pTMAPP)Cl5	0.002	[Ir(ppy)2(bpy)][PF6]	0.2	TEOA	0.05	MeCN						134	23	67			[TVL18]
13.	Fe(pTMAPP)Cl5	0.002	[Ir(ppy)2(bpy)][PF6]	0.2	TEA	0.05	MeCN						24	3	5			[TVL18]
14.	Fe(pTMAPP)Cl5	0.002	Ir(ppy)3	0.2	TEA	0.05	MeCN		TFE					100	19			[TVL18]
15.	Fe(pTMAPP)Cl5	0.002	[Ir(ppy)2(bpy)][PF6]	0.2	TEA	0.05	MeCN						178	32	103			[TVL18]
16.	Fe(pTMAPP)Cl5	0.002	[Ir(ppy)2(bpy)][PF6]	0.2	DIPEA	0.05	MeCN						151	24	77			[TVL18]
17.	Fe(pTMAPP)Cl5	0.002	[Ir(ppy)2(bpy)][PF6]	0.2	TEOA	0.05	MeCN						19	3	4			[TVL18]

How it can be imported

To add a new Investigation, go to the edit mode and select "Investigation" from the "Insert"-menu. You should see this:

You have to select the type of the experiment and the name. At the bottom you can select an Excel file containing the investigation. If you dont select a file, an empty investigation is created. If you click "Insert" with a selected file, it is uploaded to the system and the import process starts in background. This can take several minutes depending on the size of the investigation. Once the import process is finished the page is automatically updated to show the results. Don't forget to save the page afterwards.

Templates for download

• "Photocatalytic CO2 conversion"-Template
• "Cyclic Voltammetry"-Template