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 on the handling of molecules: They are represented by their InchI-Key as well as by their structual representation. The latter is necessary to display/render 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 structual representation. The first has the suffix "_inchikey", the latter has the suffix "_molfile". For example: The property "Catalyst" of the investigation would appear in the excel sheet with the columns "Catalyst_inchikey" and "Catalyst_molfile".

Despite the name "_inchikey", this column can also contain the abbreviation or trivial name of the molecule. In any case, it is checked if the molecule is already known to the wiki. If so, the molecule is used and the content of the "_molfile"-column is ignored. In case that the name is not unique, the first molecule found is used. It is also possible to specify an InchIKey and let the molfile-column empty. In this case, PubChem is requested to get a structual representation of the molecule. If none is found, the column remains empty.

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	.	.	λexc [nm]	.	TON CO	TON CH4	TON H2	.	.	lit
1.	Fe(DHPP)Cl	2	Ir(ppy)3	0.2	TEA	0.05	MeCN					> 420		139	26	15			[Vld17]
2.	Fe(pTMAPP)Cl5	2	[Ir(ppy)2(bpy)][PF6]	0.2	TEA	0.05	MeCN					> 420		178	32	103			[TVL18]
3.	Fe(pTMAPP)Cl5	2	[Ir(ppy)2(bpy)][PF6]	0.2	DIPEA	0.05	MeCN					> 420		151	24	77			[TVL18]
4.	Fe(pTMAPP)Cl5	2	[Ir(ppy)2(bpy)][PF6]	0.2	TEOA	0.05	MeCN					> 420		19	3	4			[TVL18]
5.	Fe(pTMAPP)Cl5	2	Ir(ppy)3	0.2	TEA	0.05	MeCN		TFE			> 420		240	66	73			[Vld17]
6.	Fe(pTMAPP)Cl5	2	[Ir(ppy)2(bpy)][PF6]	0.2	DIPEA	0.05	MeCN					> 420		20	3	4			[TVL18]
7.	Fe(pTMAPP)Cl5	2	Ir(ppy)3	0.2	TEA	0.05	MeCN					> 420		367	79	26			[Vld17]
8.	Fe(pTMAPP)Cl5	10	Molecule:100493	1	TEA	0.1	DMF		TFE			> 435		140	29	23			[VLD18]
9.	Fe(pTMAPP)Cl5	10	Molecule:100493	1	TEA	0.1	DMF					> 435		50	8	8			[VLD18]
10.	Fe(pTMAPP)Cl5	2	Ir(ppy)3	0.2	TEA	0.05	MeCN					> 420			89	18			[TVL18]
11.	Fe(pTMAPP)Cl5	2	Ir(ppy)3	0.2	TEA	0.05	MeCN					> 420		198	31	24			[TVL18]
12.	Fe(pTMAPP)Cl5	10	Molecule:100493	1	TEA	0.1	DMF		TFE			> 435		71	14	10			[VLD18]
13.	Fe(pTMAPP)Cl5	2	Ir(ppy)3	0.2	TEA	0.05	MeCN					> 420			89	18			[Vld17]
14.	Fe(pTMAPP)Cl5	2	Ir(ppy)3	0.2	TEA	0.05	MeCN					> 420		198	31	24			[Vld17]
15.	Fe(pTMAPP)Cl5	2	[Ir(ppy)2(bpy)][PF6]	0.2	TEOA	0.05	MeCN					> 420		134	23	67			[TVL18]
16.	Fe(pTMAPP)Cl5	2	Ir(ppy)3	0.2	TEA	0.05	MeCN		TFE			> 420			100	19			[TVL18]
17.	Fe(pTMAPP)Cl5	2	[Ir(ppy)2(bpy)][PF6]	0.2	TEA	0.05	MeCN					> 420		24	3	5			[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
• "UV_visuell"-Template
• "Absorption Emission Spectroscopy"-Template