Skip to main content

Mixtures: a Sample extension

info

This feature is available from ELN version 3 onwards. If you are interested, please feel free to test it in our demo ELN.

Caution

This page is still being edited and reviewed.

Overview​

Currently, samples are treated as single molecules without categorization. However, we plan to classify samples into different types, including:

  • Mixtures
  • Polymers
  • Metal organic framework
  • Other specialized categories

The Mixture module extends the samples feature by providing advanced tools for managing chemical mixtures. It allows users to define, modify, and calculate various mixture properties, including:

  • Components and their properties
  • Concentration calculations
  • Volume and amount adjustments

Each mixture consists of multiple components, making it a powerful tool for handling complex sample formulations.

Key Features​

  • Component Management
    • Allows adding, removing, and modifying components in a mixture.
  • Advanced Calculations
    • Computes total concentration based on individual component concentrations.
    • Recalculate volume and amount dynamically.
  • Stock and Reference Tracking
    • Supports stock concentration tracking and recalculations based on a reference component.
  • Intuitive Drag-and-Drop UI
    • Rearrange components effortlessly using drag-and-drop functionality.

Integration with UI Components​

The Mixtures module integrates seamlessly with the Sample element, offering an intuitive UI for managing mixtures.

Sample Type Selection​

"Sample type selection" "Sample type selection options"

Sample Element Updates​

Here is an overview of the default Sample interface:

"Default sample"

Once the Mixtures option is selected, the primary focus shifts to the Components Table:

"Sample with mixture"

Key UI Elements​

  • Component List: Displays all components within the mixture.
  • Input Fields: Allows users to modify various attributes like concentration, volume, amount, stock data etc.
  • Drag-and-Drop Support: Enables reordering of components.
  • Component Category: Separate sections for Liquids and Solids to ensure organized mixture management.

Creating Mixtures​

Users can add components to a mixture using:

  1. Drag-and-Drop: Select components from the sample list and add them directly.
  2. Drawing in Ketcher: Draw the mixture using Ketcher 1 or 2.
  3. Hybrid Approach: Combine both methods (e.g., draw two components and drag in a third to create a three-component mixture).

Example: Creating a Mixture​

"Demo 1"

Another example:

"Demo 2"

Calculations and Dependencies​

This section outlines the key calculations and dependencies between various attributes in the Component list. Each attribute plays a specific role in determining the values of other related attributes. Some values remain fixed unless explicitly modified by the user, while others dynamically adjust based on dependencies.

Stock/Density​

  • These attributes serve as the foundation for all calculations.
  • Users can enter either the stock or density value for each component.
  • By default, these values are locked to prevent unintended modifications.
  • If a user drags and drops an existing sample as a component, these values are automatically populated.
  • To modify them, the user must unlock the field.
  • These values do not change dynamically when other attributes are updated; instead, modifying them resets other attribute values.
  • The lock indicates that these values rely solely on user input and are never recalculated based on changes in other attributes.

Volume/Amount​

  • These two attributes are interdependent.
  • A change in one automatically adjusts the other to maintain consistency.
  • Updates to these values can also impact other attributes such as Ratio and Total Concentration, which are recalculated based on predefined conditions.

Ratio/Reference (Ref)​

  • These values define how components relate to each other in terms of their proportion in a mixture.
  • When a component is selected as the Reference, its Ratio is automatically set to 1.
  • The Volume, Amount, and other values of non-reference components are adjusted according to their assigned Ratios.

Total Concentration (Total Conc.)​

  • Represents the final concentration of the mixture.
  • Users can choose to lock or unlock this field for specific components.
  • If unlocked, it will be dynamically adjusted based on other attribute changes.
  • If locked, other attributes, along with the Total volume, will be recalculated while keeping this value fixed.
  • This value will be calculated only when there is a Total volume.

Total volume​

  • Indicates the overall volume of the mixture.
  • The sum of the volumes of all components must not exceed this total value.
  • It is only a value given manually, i.e. volume by definition - not (re)calculated. Recalculation occurs only when the attributes of a component with a locked total concentration are modified.
  • If the combined volume of all components is less than the specified total volume, you are expected to add solvent(s) to compensate for the remaining volume.

Required volume​

  • Represents the calculation of the volume required to get the desired concentration of a selected component in the mixture.
  • This is a calculated value based on the Reference component. Please use the reference (Ref) button to select the component.
  • It is used for informational purposes only and does not directly affect other attributes. The calculation is a helper for planning the reaction's components, it does not have impact on the component table.
  • This value is determined using input from the row where the reference component is defined.

Changes in the Solvents Table​

  • Volume Column added for mixtures.
  • Ratio Adjustments occur automatically when volume is updated.
  • Non-Visualized Solvents: Some buffer solutions/solvents can be excluded from the combined SVG representation.

"Demo 2"

💡 Total Volume and Solvent Addition​

The total volume of a sample refers to the final desired volume, including all components and any solvent(s).

When the sum of the volumes of all components in a mixture is less than the specified total volume, the remaining volume is typically filled by adding one or more solvents. This ensures the mixture reaches the intended inal volume.

📘 Example​

Total volume specified: 10 mL
Component A volume:     3 mL
Component B volume:     4 mL
-----------------------------
Total component volume: 7 mL
Remaining volume:       3 mL

In this case, 3 mL of solvent should be added to reach the total volume of 10 mL.

Future Enhancements​

✅ Use mixtures in reaction schemes ✅ Enable import/export of mixture samples, including components ✅ Improve searchability by mixture components