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For Data Files

It is not mandatory to provide all of the following types of analysis (measurement types) to the repository, the selection of the analysis is up to you. Highly recommended is the provision of all data that is needed for proving evidence for the characterized compounds.

The following list contains the file formats that should be available. In many cases, the repository supports with automated processing of files. An example is the processing of zip files to jcamp files and images (alternatively the processing of jcamp files to images). If you provide files that can be processed (in that case zip and/or jcamp), additional files (e.g. images) are not necessary. An exception to this rule is [1].

NMR Spectroscopy

NMR Spectroscopy - 1D data

Supported filesEndingRequiredExplanation
zip.zipYesOriginal data from device - please add this in any case
jcamp-dx.jdx, .dx, .jcampNoPlease add in addition to zip if the automatically generated one has low quality[1.1]
NMRium.nmriumNoIf NMRium data is available, you can add it additionally to the zip[1.2]
Generated filesEndingExplanation
jcamp.peak.jdxis generated from zip with automated peak picking (not editable)
jcamp.edit.jdxis generated from jdx including manual editing
png.peak.pngis automatically generated from .peak.jdx
png.edit.pngis automatically generated from .edit.jdx
json.infer.jsonis automatically generated from .edit.jdx, data exchange format for NMRshiftDB
NMRium.nmriumis generated from zip if NMRium editor is selected (not automatically) [1.2]

[1.2] the automatic processing from zip to jcamp with the embedded software gives sometimes bad results. In those cases, please provide a jcamp file that was processed with a suitable external software to allow the provision of clear, high quality data.
[2.2] NMRium is supported from version 1.5 of Chemotion ELN (March 2023).

NMR Spectroscopy - 2D data

Supported filesEndingRequiredExplanation
zip.zipYesOriginal data from device - please add this in any case
jcamp-dx.jdx, .dx, .jcampNoPlease add in addition to zip if the automatically generated one has low quality[2.1]
NMRium.nmriumNoIf NMRium data is available, you can add it additionally to the zip[2.2]
Generated filesEndingExplanation
NMRium.nmriumis generated from zip if NMRium editor is selected (not automatically) [2.2]

[2.1] the automatic processing from zip to jcamp with the embedded software gives sometimes bad results. In those cases, please provide a jcamp file that was processed with a suitable external software to allow the provision of clear, high quality data.
[2.2] NMRium is supported from version 1.5 of Chemotion ELN (March 2023).

Please take care that your files are given with an analysis including the listing of the observed signals. The information is supposed to be given as analyzed signals. Peak lists in form of non-analyzed signals (without coupling constants) are not suitable.

Mass spectrometry data

If you can't provide the supported data file types, please add an image (.jpg, .png). This should be avoided and only used if there is no option to get access to a digital file.

Supported files (SF)EndingRequiredExplanation
raw.zip(Yes) [3.1]Original data from device [3.2]
MzML.jdx, .dx, .jcamp(Yes) [3.1]
jcamp-dx.jdx, .dx, .jcamp(Yes) [3.1]
Excel.xlsx(Yes) [3.1]Supported by Converter - please refer to ChemConverter Profiles given below [3.3]
CSV.jdx, .dx, .jcamp(Yes) [3.1]Supported by Converter - please refer to ChemConverter Profiles given below [3.3]
xy.xy(Yes) [3.1]Supported by Converter - please refer to ChemConverter Profiles given below [3.3]

[3.1] one of these files should be given.
[3.2] RAW data is supported for selected instruments of ThermoFisher currently.
[3.3] Excel and CSV: some standard versions are supported (see list below) and described in the section ChemConverter- for others, please contact us. You can find all ChemConverter Profiles here

Endingmetadata convertedIdentifierLink
.xlsxNo
.csvNoline1: "long name, units","mass over charge, m/z","intensity, %"from Finnigan Mat 8230, EI-MS
.xyNoline1: "mass_spectrometry, general_xy"modified to allow the upload of pure tables without metadata

The following files are generated after providing one or several supported file formats: For raw, MzMl, jcamp-dx:

Generated filesEndingExplanation
jcamp.peak.jdxis generated from zip with automated peak picking (not editable)
jcamp.edit.jdxis generated from jdx including manual editing
json.infer.jsonis automatically generated from .edit.jdx, data exchange format
png.peak.pngis automatically generated from .peak.jdx
png.edit.pngis automatically generated from .edit.jdx

If the added file is .xy, then the following data file types are generated:

Generated filesEndingExplanation
BagIt.zipis generated from uploaded Excel, CSX or Text-File
jcampbagit.jdxis generated from the supported file formats
jcampbagit.peak.jdxis generated from zip with automated peak picking (not editable)
pngbagit.pngis automatically generated from .peak.jdx

IR spectroscopy data

If you can't provide the supported data file types, please add an image (.jpg, .png). This should be avoided and only used if there is no option to get access to a digital file.

Supported filesEndingRequired [4.1]Explanation
jcamp-dx.jdx, .dx, .jcampYes
Excel.xlsxYesSupported by ChemConverter - please refer to profiles given below [4.2]
CSV.csvYesSupported by ChemConverter - please refer to profiles given below [4.2]

[4.1] One of the files in this list should be given.
[4.2] Excel and CSV: some standard versions are supported (see list below) and described in the section ChemConverter- for others, please contact us. You can find all ChemConverter Profiles here

Endingmetadata convertedIdentifierLink
.xlsxNo
.csvNo
Generated filesEndingExplanation
jcamp.jdxis generated from the supported file formats
jcamp.peak.jdxis generated from zip with automated peak picking (not editable)
jcamp.edit.jdxis generated from jdx including manual editing
png.peak.pngis automatically generated from .peak.jdx
png.edit.pngis automatically generated from .edit.jdx

UV VIS spectroscopy data

If you can't provide the supported data file types, please add an image (.jpg, .png). This should be avoided and only used if there is no option to get access to a digital file.

Supported filesEndingRequired [5.1]Explanation
jcamp-dx.jdx, .dx, .jcampYesbut only if ##DATA TYPE= UV-VIS or UV/VIS SPECTRUM [5.3]
Excel.xlsxYesSupported by ChemConverter - please refer to profiles given below [5.2]
CSV.csvYesSupported by ChemConverter - please refer to profiles given below [5.2]
TEXT.txtYesSupported by ChemConverter - please refer to profiles given below [5.2]

[5.1] One of the files in this list should be given.
[5.2] Excel, CSV, Text: some standard versions are supported (see list below) and described in the section ChemConverter- for others, please contact us. You can find all ChemConverter Profiles here

Endingmetadata convertedIdentifierLink/comments
.txtNoline1 "UV_spectrometry, general"
.csvNo
.txtNoline2 "601"UV-VIS Horiba Duetta - KIT CN
Generated filesEndingExplanation
BagIt.zipis generated from uploaded Excel, CSX or Text-File
jcampbagit.jdxis generated from the supported file formats
jcampbagit.peak.jdxis generated from zip with automated peak picking (not editable)
pngbagit.pngis automatically generated from .peak.jdx

Fluorescence spectroscopy data

I.a. jcamp-dx data with "##DATA TYPE= FLUORESCENCE SPECTRUM". Currently work in process. [5.3] In the meantime you could edit your files to match "##DATA TYPE= UV-VIS or UV/VIS SPECTRUM".

XRD spectroscopy data

Status: in test phase - please contact us for questions: we can assist you to get your data represented.

Cyclic voltammetry data

If you can't provide the supported data file types, please add an image (.jpg, .png). This should be avoided and only used if there is no option to get access to a digital file. Data file types are dependent from your devices software / manufacturer. Please look at the table below.

Supported files and manufacturerEnding (case sensitive)RequiredExplanation
Gamry Framework DTA.DTAYesSupported by ChemConverter - please refer to profiles given below
PalmSens PSTrace.pssessionYesSupported by ChemConverter - please refer to profiles given below
Metrohm Nova.txtYesSupported by ChemConverter - please refer to profiles given below

IKA's csv files are currently in testing state.

Endingmetadata convertedIdentifierLink/comments
.DTAYesline3 TITLE == "Cyclic"
.pssessionYestitle == "Cyclic Voltammetry"
.txtNocolumn_00 == Potential applied (V) & column_02 == "WE(1).Current (A)"

Elemental Analysis

Supported filesEndingRequiredExplanation
PNG or JPEG.png, .jpgYesFiles are not processed - coming soon

Crystal structures

Supported filesEndingRequiredExplanation
CIF.cifYesFiles are not processed - coming soon
PNG.pngYesFiles are not processed - coming soon

Circular dichroism spectroscopy (CD spectrometry)

Status: in test phase - please contact us for questions: we can assist you to get your data represented.

Adsorption and desorption

AIF Files

Status: in test phase - please contact us for questions: we can assist you to get your data represented.

Stefan Bräse group: advices in brief

Methoddeviceto be providedprocessingExplanation
1D NMRallZip (+jcamp) [SB1]Yesjcamp needed if quality of processed file too low
2D NMRallZip (+jcamp) [SB1]No
massThermoFisher (CS).rawYes
massAdvion Expression-L (CN).cdfYesaut. conversion .datx -> .cdf
IRBruker Alpha (CS, CN).dxYesaut. conversion .0 (OPUS) -> .dx
RamanBruker Multiram (CN).dxtbdaut. conversion .0 (OPUS) -> .dx
UV-VisHoriba (CN).txtYesmanual conversion .ezspec_data -> .txt
UV-VisAnalytik Jena Specord 50 (CS).csvtbdaut. conversion .auv -> .csv
EAEA (CS).pngNo
X-rayall.cif + pngNo
GC-FID/MSShimadzu GC/MS (CN).cdf (AIA(Andi))Noaut. conversion .gcd -> .cdf and .txt (ASCII);
GC-BIDShimadzu GC-BID 2030 (CN).cdf (AIA(Andi))Noaut. conversion .gcd -> .cdf and .txt (ASCII);
TGATA Instruments (CN).xlsNomanual conversion .tri -> .xls
LC/MSAgilent IQ (CN).cdf, .ms (AIA-Format), .dx (CDS2 raw-Format)Noaut. conversion .sirstl -> .cdf, .ms and .dx
PolarimeterAnton Paar MCP4100 (CN).pdfNo
DSCTA Instruments (CN/SML).xlsNomanual conversion .tri -> .xls

[SB1] please ensure that the zip is the originally provided one. Don't collect data as zip on our own, don't add other data than the provided ones to the original file folder, please don't add mestre file to the zip. Please use the data provided by the instrument (eventually generate the zip from the obtained folder- without other changes).

Sonja Herres-Pawlis group: advices in brief

Methoddeviceto be providedprocessingExplanation/comment
1D NMRallZip (+jcamp)Yesjcamp needed if quality of processed file too low
2D NMRallZip (+jcamp)No
massUHR-TOF Bruker Daltonik maXis II.xyYesfile needs adaptation before upload![SHP1]
IRPerkin Elmer BX FT-IR.jdxYessupported
UV-VisJASCO V770.dx
UV-VisCARY60.csvYessupported, type "a" not added yet
EAEA.pngNo
X-rayall.cif + pngNo
CV.mnovaYes

[SHP1] According to Table "mass spectrometry", the file needs to be opened and a new line on the top of the file has to be inserted: line1: "mass_spectrometry, general_xy"
This additional line allows to identify the file and enables conversion.