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Stock solutions / multicomponent samples / mixtures for reactions or reaction series in variations tool #2301

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HueppeH opened this issue Jan 22, 2025 · 8 comments · May be fixed by #2311
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@HueppeH
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HueppeH commented Jan 22, 2025

  • I am an ELNer

Description

Please provide a description of:

  1. I suggest the possibility of entering stock solutions with more than one component. This is needed in single reactions and for reaction series in the variations tool.
  2. Most useful would be a new "kind of sample" which is multicomponent (multicomponent sample or mixture).
  3. At them moment only one chemical substance can be considered as dissolved in a solvent (via amount in basic properties of the sample).
  4. Example: Chemicals A, B and C are dissolved in a solvent. Only a small portion is used in the reaction (e.g. 1/10) and the rest is used in an other reaction (e.g. in a reaction series --> variations tool) or discarded. For example for minimizing the error of the balance (solids) or syringe/pipette (liquids) when working with very small amounts. And also for keeping results more consistent in a reaction series (all reactions have the same stock solution as starting point).
  5. It would be important that the purity for each substance in the mixture can be given individually and is considered in the calculation of the final concentration or molar amount for the reaction scheme and variations table.
  6. It must be possible to give information how much of the stock solution/multicomponent sample is used.
  7. It must be possible to give theoretical and real masses and volumes that were used in the preparation of the stock solution/multicomponent sample.
  8. The stock solution/multicomponent sample is ideally usable in more than one reaction (as maybe not all of it will be used in a single reaction)
  9. It must be understandable for the user how the values of the composition of the stock solution/multicomponent sample are influencing the values given in the reaction scheme or variations table.
  10. There should be no limit on substances or solvents for the stock solution/multicomponent sample/mixture.
@TasnimMehzabin TasnimMehzabin self-assigned this Jan 28, 2025
@PiTrem PiTrem linked a pull request Feb 4, 2025 that will close this issue
@TasnimMehzabin
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TasnimMehzabin commented Feb 4, 2025

Dear @HueppeH, we have a test instance where you could try the new mixture (multicomponent samples) functionality. I will discuss the points you mentioned with my team. In the meantime, maybe you can take a look at it here. When the mixture usage in the reaction scheme is finished, which we are currently working on, the points you raised here are largely addressed.

You are more than welcome to let us know your feedback on our current mixture implementation.

@HueppeH
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HueppeH commented Feb 5, 2025

Dear @TasnimMehzabin , thanks for your answer. I signed up for the test instance but I was unable to find the new mixture functionality you mentioned. Could you give me a hint were to find this functionality?

@TasnimMehzabin
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TasnimMehzabin commented Feb 6, 2025

Dear @HueppeH, I have attached two demo videos here. Hope that helps. You can also find a documentation here.

mixture_demo.1.mp4
mixture_demo_2.1.mp4

Please feel free to let us know if you have any other questions.

@HueppeH
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HueppeH commented Feb 12, 2025

Thank you very much for the Videos, they help a lot. I simply did not see the Sample Type options. I will test, if this feature covers my use cases.

@HueppeH
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HueppeH commented Feb 14, 2025

I tried the feature but, I am insecure about the intention and functionality of some fields. Especially the lock function is not clear to me. As mixture is a rather complex feature, do you have any documentation on this which could explain some of the functions and dependencies?

@TasnimMehzabin
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I will soon update the documentation and update you. Thank you.

@TasnimMehzabin
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Dear @HueppeH, I have added some details in the documentation here . Could you kindly check if it clarifies your confusion a bit? If you want, we can schedule a meeting as well for further clarifications of your questions. Thank you.

@HueppeH
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HueppeH commented Feb 17, 2025

Dear @TasnimMehzabin , Thanks for the link to the documentation. I have one major question: what does "stock" in the context of the mixture sample mean? Because I would use the mixture sample to create stock solutions to use in my reactions and not necessarily a stock to create these mixtures.

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