readJDX format X Y...Y

[TDMuellers]

I have a number of spectra in JDX files with format: XYYYYY. Each Y value, after the first on each line, corresponds to the next frequency on the X axis. Sample below:

##XYDATA=(X++(Y..Y))
657.000000 0.8927 0.8947 0.8886 0.8868 0.8843
662.000000 0.8816 0.8780 0.8737 0.8676 0.8612

readJDX is able to read these, but I am getting the error message, "Error message from R: Couldn't find any variable lists. Supported formats are: XYY, XRR, XII, NMR_2D, LC_MS, XYXY, XYXY" when I try importing using files2SpectraObject.

Is there a possible workaround or a way to specify the import format?

[TDMuellers]

I found the formatting problem on my end, thanks for developing this great package!

[bryanhanson]

OK great, good work. I had replied earlier today but I don't see it here, oddly. Let me know any further questions/issues of course, there are some weird things in some files!

[bryanhanson]

Can you attach a couple of sample files or send to my email and I'll take a look! Bryan Sent from an undisclosed location - check with the NSA.

…

On Jun 22, 2022, at 10:05 AM, TDMuellers ***@***.***> wrote:  I have a number of spectra in JDX files with format: XYYYYY. Each Y value, after the first on each line, corresponds to the next frequency on the X axis. Sample below: ##XYDATA=(X++(Y..Y)) 657.000000 0.8927 0.8947 0.8886 0.8868 0.8843 662.000000 0.8816 0.8780 0.8737 0.8676 0.8612 readJDX is able to read these, but I am getting the error message, "Error message from R: Couldn't find any variable lists. Supported formats are: XYY, XRR, XII, NMR_2D, LC_MS, XYXY, XYXY" when I try importing using files2SpectraObject. Is there a possible workaround or a way to specify the import format? — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you are subscribed to this thread.

[TDMuellers]

Hi Bryan, Thanks for following up on this. I found a suitable workaround. Thank you. Best regards, Tobias From: Bryan Hanson ***@***.***> Date: Tuesday, October 11, 2022 at 4:12 AM To: bryanhanson/ChemoSpec ***@***.***> Cc: Muellers, Tobias ***@***.***>, State change ***@***.***> Subject: Re: [bryanhanson/ChemoSpec] readJDX format X Y...Y (Issue #91) Can you attach a couple of sample files or send to my email and I'll take a look! Bryan Sent from an undisclosed location - check with the NSA.

On Jun 22, 2022, at 10:05 AM, TDMuellers ***@***.***> wrote:  I have a number of spectra in JDX files with format: XYYYYY. Each Y value, after the first on each line, corresponds to the next frequency on the X axis. Sample below: ##XYDATA=(X++(Y..Y)) 657.000000 0.8927 0.8947 0.8886 0.8868 0.8843 662.000000 0.8816 0.8780 0.8737 0.8676 0.8612 readJDX is able to read these, but I am getting the error message, "Error message from R: Couldn't find any variable lists. Supported formats are: XYY, XRR, XII, NMR_2D, LC_MS, XYXY, XYXY" when I try importing using files2SpectraObject. Is there a possible workaround or a way to specify the import format? — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you are subscribed to this thread.

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[bryanhanson]

Ha! That comment just above your latest comment is one I sent back in June that disappeared! Just a few months late...