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Model speciation of solute for large dataset


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Hi,

I am wondering if there is a way for GWB to take a series of inputs at one time and generate the speciation results? For example, I have a dataset which has 2000 data. Can GWB take these data at once? Thank you very much.

 

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Hello,

If your dataset is in a GSS spreadsheet, then you can launch SpecE8 to speciate of each of your samples and save the resulting output text files. You can find more information on how to create a GSS spreadsheet in section 4.3 Your first data sheet in the GWB Essentials User Guide. Once you have your GSS spreadsheet set up with all your samples, go to the "Analysis" tab and select "Launch...". Specify the folder where you would like to save your speciation result (click on "Browse...") and then select the samples you wish to speciate. Hit "Ok" and SpecE8 should begin its calculation for each sample one at a time. There should be an output txt file and a Gtplot file for each sample speciation calculation in the folder you have designated. For more information and example, please refer to section 3.5 Launching SpecE8 and React from the GWB Essentials User Guide.
 
If this doesn't help, can you please provide more details about what you're trying to do?
 
Please don’t post multiple topics about the same issue in the future. We appreciate your patience and hope you enjoy using the GWB.
 
Hope this helps,
Jia Wang
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Hello Jia,

Thanks for the reply. I accidentally hit the submit button several times because the process was not responding that time. Apologies for any inconvenience.

I think I know how to use SpecE8 to calculate each of my samples. So if I would like to change the parameters, for example, I got several Cu concentrations under different conditions. I know each solutes concentrations for each condition. My question is can I put those conditions and Cu concentrations together and input them into GWB at once so that GWB can generate all output at once? For example, I got one Cu concentration and ph 6.1 and so on, I can use SpecE8 to get the Cu speciation. For 5 different Cu concentrations and 5 different relevant parameters, is there any way to get the 5 different Cu speciation at the same time? 

Best,

Minming 

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Hello Minming,

It sounds like you have sample concentration measurements and using these measurements, you would like to make a speciation calculation for each sample. Is this correct? 
 
If you are working with a really large dataset, a convenient way to manipulate it in GWB applications is to create a GSS spreadsheet with your data. If you use a GSS spreadsheet to store your sample analyses, you can launch SpecE8 to make speciation calculations for your samples all at once and store the results for each speciation calculation in a different file. For example, you would enter the concentrations for your 5 samples into GSS and then launch the SpecE8 dialog to perform the speciation. There is an option to select all samples in the dialog. When you click ok, SpecE8 will calculate the speciation of your samples one at a time and automatically save the result for each sample to a folder you designate. Please refer to my previous post above for more information on the steps and user guides. 
 
SpecE8 only accepts one set of basis constraints at a time so it's not possible to put constraints for all 5 samples in one SpecE8 instance. 
 
Hope this helps,
Jia Wang
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