Powder XRD File Formats

[Matthew Garvin]

Hi,

I was uploading some XRD data as practice and I noticed that at the moment it only accepts .brml, .jcamp or .txt files. I think for EPFL this isn't an issue but at HWU we don't have access to Bruker software outside of the XRD suite, so we save our data as .raw files which we then convert using the PowDLL converter, http://users.uoi.gr/nkourkou/powdll/ to .xy files (personal preference) for processing. I was wondering if it was possible to allow uploading of .xy files? PowDLL doesn't convert to .brml or .txt unfortunately.

I've attached some files as an example.

Thanks for your help!

[kevin.j...@epfl.ch]

Hi Matthew, 

Thanks for the feedback. 

I opened an issue on the repository https://github.com/cheminfo/xrd/issues/4 and will implement the parser. Will come back to you when it is tested and functional. 

Best,

Kevin 

[Luc Patiny]

Could you change the extension to txt and drag / drop the file ? I think it should be accepted and converted to jcamp.

We could allow the .xy as extension and we would be treated like a .txt 

[Kevin Jablonka]

I think at would be good to save also the metadata in this xy file (at least the Anode). But interestingly, also after removing the comments and saving it as txt the upload did not work. 

[Garcia Diez Enrique]

Hi

I have problem also to see graphs. In this case, I attached txt files in the TGA analysis. It is trasnformed to jdx format. However it is not possible to see any graph. I attached here one txt file as it is taken from the TGA. On the other hand, we have a second TGA equipment that gives directly excel files. Would it be possible to use it?

Regards,

Enrique

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From: chem...@googlegroups.com <chem...@googlegroups.com> on behalf of Kevin Jablonka <kevin.m....@gmail.com>
Sent: 29 June 2020 21:04:13
To: News about cheminfo.org
Subject: Re: Powder XRD File Formats

 

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[ad...@cheminfo.org]

There are text files and text files ... In fact many instruments generate their own textfile and we need each time to create a specific importation procedure. 

We should be able to import text file as well as excel file.

In order to develop those special procedues please could you

1. submit a sample file

2. give the brand and model of the instrument

3. give the software name and version

[Matthew Garvin]

Hi,

I have been having issues with uploading certain .xy files to the ELN 's PXRD section (see attached CU2O23.xy), and I believe that this is due to the different format within the file when compared to an .xy file that works when uploaded (see attached MG1-Cu2O-28_bg_subtracted) - This file contains some data about the machine (At EPFL not HWU).

Another issue I am currently having is when subtracting backgrounds from my spectra (using QualX software) where it can only be saved as an .dat file (See attached CU2O23.dat), as opposed to the .xy files. Is it possible to alsoi allow .dat files to be uploaded? OR is it possible to implement background subtraction as part of the ELN?

Also I thought it would be nice to be able to assign peaks in the PXRD, as an additional feature.

Unfortunately I am not familar with the machine details at HWU.

I'll also upload these to the dropbox Kevin.

Thanks for the help. Let me know if you need anymore details.

Best regards,

Matthew