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Herdis Schopka

Including temperature in spec8 multiple analyses

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I have a large number of sample analyses from hot springs, each with a different temperature (from 25°C to 98°C). I'd like to use spec8 to calculate the speciation etc. of these waters but I haven't had any success including the temperature in the data file that the software reads. The header is a problem, none of the headers "T", "T©" (this is supposed to be T(^C) without the ^...) or "temperature" are recognized (I get error messages saying "Don't know keyword xxx". When I run the samples individually in the command window or the GUI they run just fine but it'd take me forever to run all the samples that way.

Does anyone know how to incorporate temperature in the input data files for spec8? Any help and suggestions are much appreciated!

Thanks,

Herdis

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I have a large number of sample analyses from hot springs, each with a different temperature (from 25°C to 98°C). I'd like to use spec8 to calculate the speciation etc. of these waters but I haven't had any success including the temperature in the data file that the software reads. The header is a problem, none of the headers "T", "T©" or "temperature" are recognized (I get error messages saying "Don't know keyword xxx". When I run the samples individually in the command window or the GUI they run just fine but it'd take me forever to run all the samples that way.

Does anyone know how to incorporate temperature in the input data files for spec8? Any help and suggestions are much appreciated!

Thanks,

Herdis

Hi Herdis:

The command temperature = 98 should work- have you tried this formulation?

If you send me an example input file that is not being recognized by SpecE8, I'd be happy to take a look at it.

Regards,

Tom Meuzelaar

RockWare, Inc.

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Tom,

Thanks for the quick reply. I've attached a sample input data file to run with any generic script in spec8. It'd be great if you could take a look for me!

Best,

Herdis

Herdis_test_input_data.txt

Hi Herdis,

I have been able to batch process analyses using SpecE8 with a temperature input. I know it sounds strange, but I had to put T after pH and Eh in the order for the files to converge. I've attached a sample of one of my input files (as a pdf) below. Hope this helps.

Input_v1D.pdf

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Thassel, thanks for your help! I appreciate you taking the time to read my post and reply.

So, I downloaded your input file and ran it with the slightly modified generic command script for spec8 and got a bunch of error messages. Most of them appear to be related to swapping, but I still got the ominous "Don't know keyword: T".

I tried modifying the script so that swapping would take place but it didn't work, my guess is that I don't know scripting well enough to put the swap command in the right place. I did get it to work in the GUI, though, and the samples converged beautifully.

Would you mind sending me a copy of the script you use to run the input file you attached? I'd love to try to run a script I know works for other users and see if it runs on mine. One thing I forgot to mention at the outset: I'm running GWB7.0

Thanks again,

Herdis

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Hi Herdis:

It looks like the problem is not so much with the order or formatting of your input file.

Assuming that you are using the default Multiple Analyses script provided with GWB in the /Program Files/Gwb/Script/Spreadsheet directory (and also listed in the Multiple Analyses appendix in the back of the GWB Reference Manual), the script sends data from the input file to SpecE8 using the following command:

$a = [lindex $headers $i] mg/kg

The problem is, that when this is applied to the temperature column, the command 25 = T mg/kg is not recognized.

If you add another conditional clause to process the temperature column,

	  } elseif {[lindex $headers $i] == "T"} {
	 T = $a

then the script works.

I've attached a modified script.

Regards,

Tom

Script_T.sp8

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Tom,

Thank you so much! The script runs perfectly and I'm glad it was just a question of coding. I better sit down with that tcl manual now :)

Best,

Herdis

Glad it works. By the way- in version 8, you can run speciation calculations for multiple samples directly from the new GSS spreadsheet.

Regards,

Tom

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