Input Calculations

Input calculations are a powerful feature within Uncountable, giving you the ability to display derived values (ingredient ratios, formulation-level properties such as recipe cost or % solids, elapsed time, regulatory compliance, etc.) directly on the recipe view of experiments. This article will cover the types of input calculations available, how to configure them, and how to enable them within your experiments.

What are Input Calculations?

Input calculations are by definition tied only to the inputs of an experiment, meaning the ingredients and process parameters that are part of the recipe. Categories and attributes tied to these inputs can be factored into the equation and filtering of input calculations; however, outputs cannot be used. Visit the Outputs Calculations article for an overview of output calculations and their use within Uncountable.

Input Calculations are accessed from Inputs / Outputs > Inputs > Calculations. You must have Write Inputs permissions within a material family in order to create new and make changes to existing Input Calculations.

Creating a New Input Calculation

To edit an existing Input Calculation, select the name of the calculation in the list below. To create a new Input Calculation, select “+ Create Calculation”.

First, specify a name and units (recommended) for your calculation.

Next, define a calculation format. Format refers to the type of calculation being created. There are seven different calculation formats within the Uncountable platform: Weighted Sum or Average, Custom, Date, Text Match, Composite, Chemical Balance, and Experiment Summary.

Weighted Sum or Average Input Calculations

Weighted Sum or Average calculations are perhaps the most powerful and scalable types of input calculations, giving you the freedom to have both recipe-level and ingredient-level calculated values tied to the components of your recipes. Many of the types of calculations you may be used to working with as a formulator are in fact Weighted Sums or Averages, such as formulation cost, total % solids, or moles NCO. While the two aggregation behaviors serve different use cases, the configuration options available for both are largely the same.

Weighted Sum – Sum of all the components in a recipe weighted by one or more attributes associated with each ingredient (cost, % solids, density, etc.).
Weighted Average – Average of all the components in a recipe weighted by one or more attributes associated with each ingredient.

After selecting a Weighted Sum or Average format for your new input calculation, you will be prompted to define your calculation’s variable totals, numerator and denominator, and calculation, display, and availability settings.

Total

In this section, you will set variable totals that will be used to scale the overall calculation. The scaling factors or “multipliers” can be constants, ingredients, process parameters, ingredient calculations, or process calculations:

Constant – Simple numeric values.
Ingredient – Amount of an ingredient, which can be specific in multiple quantity basis units (arbitrary units, mass, volume or moles).
Process Parameter – Value of a process parameter, either from the entire experiment, the same workflow step (as the defined calculation), or specific workflow steps (as defined in the subsequent dropdown menu). Note: When using specific workflow steps, the behavior can be set to sum or average in the case where multiple workflow steps are selected.
Ingredient Calculation – An existing input calculation that has ingredients present as Entities.
Process Calculation – An existing input calculation that has only process parameters present as entities (no ingredients).

After specifying any number of multipliers in this section, you may choose to select the “Custom Equation” option, which allows you to define a basic arithmetic equation referencing these multipliers.

Numerator/Denominator

Here you will define the behavior for your weighted sum calculation (numerator only) or weighted average calculation (numerator and denominator).

Several options exist within the Numerator section:

Basis Units – Used to define the associated basis for the numerator: mass, volume or moles. By default, the numerator will default to a mass basis. Note: Default basis units can be switched if you are utilizing the Basis Units feature in Uncountable and have specific default conversions across mass, volume and/or moles within your material family. For more details regarding Basis Units, reach out to your dedicated Account Manager.
Use Total – Allows you to use a manually specified experiment total rather than calculated totals from ingredients present in the recipe. If selecting this option, you can choose to use manually specified totals only or to fallback to the calculated totals (the default behavior for calculations). Note: Selecting this option removes the ability to specify additional weights in the numerator component of your calculation.
Select Weights – Allows you to select attributes that will be used in the numerator or denominator of your Weighted Sum or Average calculations. These must be numeric ingredient attributes and you may select fallbacks for each attribute included in the calculation. You may also select the “inverse attribute” option (1/x) to flip the attribute in the numerator of your calculation. Note: For more information on fallback attributes, see the Custom Input Calculation > Weighted Sum section of this article.
Add Filter – You may also apply filters to the numerator and denominator separately, thus restricting the scope of the calculation. Note: For more information on filters, see the Custom Input Calculation > Weighted Sum section of this article.
Custom Equation – Allows you to do basic arithmetic calculations on top of selected attributes. For example, if you wanted to use a Solids % attribute in a calculation to get you a Water % for each of your ingredients, you could apply a “100 – Solids %” subtraction to get to the Water %.
d/t Feed Rate – Relevant only when using a feed type relationship between steps in a multi-step recipe workflow, this setting allows you to divide out the feed time from the quantities specified in a recipe (thus giving you the feed amount).
Override with Actual Values – Allows you to override the ingredient amounts with actual values if they have been entered. This is primarily useful if you want an input calculation to be based on actual amounts entered once the sample tied to the defined recipe has been physically prepared in the lab.

Once you have configured the numerator and denominator of your Weighted Sum or Weighted Average input calculation by specifying the desired attributes, scaling constants or variables, and adding relevant filters, there are additional calculation, display, and availability settings available.

Calculation Settings

Use Pre-Propagated Quantities – When enabled, this calculation will use the original quantities of ingredients you entered instead of the adjusted propagated quantities. For example, if an ingredient has 10 parts and the propagated percentage is 50%, enabling this setting will use the full 10 parts in the calculation, while leaving it disabled will use the adjusted 5 parts (50%).
Treat Components as Final Products – This setting determines how component experiments are handled in calculations. By default, the ingredients of each component experiment are treated as separate terms in the calculation. If you enable this setting, the entire component experiment is treated as a single term, and the ingredients inside it are not considered individually.
Average w.r.t. Final Formulation – This option allows you to determine the way in which the calculation columns will be normalized, when using the Solver features available in the Recipe page.
- Per-step calculation columns will be normalized with respect to the ingredients in the current workflow step. For example, the volume % column will show the volume that each ingredient occupies in the current step. Note that per-step calculation columns are not supported in complex, branching workflows.
- Full formulation calculation columns will be normalized with respect to all the ingredients in the entire experiment. For instance, the volume % will reflect the volume that each ingredient occupies across all steps in the experiment. These calculation columns are supported in all types of workflows.
Shift Calculation Value By – Allows you to add or subtract a constant value from the final input calculation amount.
Restrict Experiment-Level Calculation to Sum Over Certain Workflow-Level Calculations – This setting limits the experiment-level calculation to only sum specific workflow-level calculations that you select. This allows you to focus the final calculation on particular workflow steps, rather than including all workflow-level calculations in the experiment-level total.
Include Workflow-Level Calculations for Non-Final Steps in Experiment-Level Calculation – When enabled, this setting ensures that workflow-level calculations from non-final steps are included in the experiment-level calculations. When disabled, these calculations from non-final steps are excluded from the final experiment-level calculation.
Exclude from Calculation Selection – This setting is commonly used for intermediate calculations and hides the calculation from view, preventing it from being selectable on the platform.

Display Settings

Display in Column Calculation Selection – This setting lets you show calculated values for each ingredient in an additional column on the Enter Recipe page. This display provides insights into how each ingredient contributes to Weighted Sum or Weighted Average calculations. These calculated values can also be directly adjusted and locked as part of solver workflows when designing experiments in Uncountable. For instance, this feature allows for displaying variations like Weight % or Solids % contributions within a formula.
Display in Basis Selection – This makes the calculation selectable as a basis for an ingredient.
Display in Experiment-Level Calculation Section – This establishes that the calculated values appear only in the overall summary of the experiment’s results.
Display in All Workflow-Level Calculation Sections – This establishes that the calculation results are shown in the calculation sections for each individual step of the experiment.
Display in Certain Workflow-Level Calculation Sections – This establishes that the calculated values are only shown in the calculation sections of specified workflow steps.

Availability Settings

Add to New Projects – When selected, the calculation will be automatically enabled in new projects created within the material family. Note: If selected, an additional option “Insert to Existing Projects” will appear allowing you to enable the input calculation in all existing projects as well.
Available in Plotting/Filtering – This setting makes calculation valuables plottable and filterable.
Ingredient Values in Plotting/Filtering – When selected, allows the calculated values to be selected as the reference values to use when either filtering by or plotting ingredients. In other words, rather than filtering/plotting based on the entered amount (i.e. grams), ingredients can instead be referenced according to the associated calculated value.
Notes – A basic text-only field used to provide additional context regarding the Input Calculation. Text entered here will be displayed on hover over the calculation on the Recipe page of your experiment.
Tags – Used to identify and group together calculations. Tags then allow you to toggle groups of calculations to be displayed or not.

Once you have properly configured the calculation, display, and availability settings, you can save your new Weighted Sum or Average input calculation by clicking “Submit”.

Custom Input Calculations

The second, and most straightforward, type of input calculation is a Custom input calculation. Custom input calculations are used to display a recipe-level calculation tied to an experiment, either based on ingredient amounts or process parameter setpoint values. A basic example would be a Feed Volume (mL) calculation that takes feed rate (mL/min) and feed time (min) process parameters as variables.

To create a Custom input calculation, select Custom and begin adding individual entities as variables in the calculation:

In a Custom calculation, entities may be one of six possible types:

Input – Specific ingredient or process parameter that will be present within the experiment in which you would like the calculation to appear.
Ingredient Attribute – An attribute of a specific ingredient (can also be a process parameter attribute, if applicable), which will be used as a factor of some sort in your calculation.
Calculation – Another input calculation (must already be created).
Weighted Sum – A weighted sum component that will itself be the sum of ingredients weighted by particular attribute(s).
Step Quantity – The amount present within a recipe that is taken from a first, or parent, step into a second, or child, step. Step quantity entities are most commonly used to scale a calculation according to the actual amount of material taken from a preceding step.
Metadata – A numeric, text, or categorical type metadata field present on an experiment.

Input

The first Custom calculation entity type is an Input entity. For Input entities, you must select the input (ingredient or process parameter):

Once selected, you can specify if you would like to include ingredient quantity before evaporation, which means the amount taken will be the value entered initially by you and not the remaining amount after applying percent-based evaporation. Note: Ingredient evaporation is an advanced feature used to indicate that only a portion of the added ingredient is present in the final formulation. For more details, reach out to your dedicated Account Manager.

In addition, you can manually enter a “Fallback value when missing”, or a default input value for when the input is not present in the recipe. Note: If this field is not specified and the input is not present in the recipe, the calculation will be displayed as blank.

Like all entities added to a calculation, you may choose to modify the variable name. The variable name is the string you must use to refer to this entity in the equation editor for the calculation, so it’s best to use something that is user-friendly and logical. Note: The variable name cannot include any spaces or dashes, so use underscores or camelcase as needed (e.g., Variable_Name or variableName).

Ingredient Attribute

The second Custom calculation entity type is an Ingredient Attribute entity. For Ingredient Attribute entities, you must select the specific ingredient and associated attribute that you would like to reference. Note: While primarily intended to be used for ingredient attributes, you may also reference process parameter attributes.

Calculation

The third type of Custom calculation entity is a Calculation entity. For Calculation entities, you simply need to select an existing input calculation that you wish to reference as part of the new one you are configuring. Note: You can only reference other input calculations, not output calculations.

Similar to inputs, you may manually enter a “Fallback value when missing”, meaning that the calculation value will be considered as the value entered if not already present in the recipe. Additionally, you can select to pull the entity from the entire experiment, the same workflow step, or defined specific workflow step.

Weighted Sum

The fourth type of Custom calculation entity is a Weighted Sum entity. These entities are made of up sub-entities and filters and act as an embedded, or component, calculation within your larger input calculation. Note: The “Quantity” sub-entity is already preselected, since this type of entity is used to derive a weighted sum value of ingredients scaled by certain attributes.

In addition to the default Quantity sub-entity, you can add additional entities for use in your Weighted Sum entity equation by clicking “+ Add Entity”. For example, selecting the dry density ingredient attribute as a second sub-entity would enable you to calculate a weighted sum representing the volume of your ingredients (mass/density=volume).

Fallback Attributes

When adding entities, you’ll notice several additional configuration options. Adding an optional “fallback attribute” allows you to determine the desired order in which attributes will be referenced. The most common use cases here are for the use of ingredient lots or intermediate (component) experiments.

Type of Attributes:

Ingredient Attribute: A standard or theoretical value stored directly on an ingredient as an attribute.
Lot Attribute: A measured value stored as an output on the lot of an ingredient.
Process Parameter: A target value stored as a process parameter on the recipe of the same experiment.
Intermediate Attribute: A measured value stored as an output on a component experiment (intermediate) present in the recipe.
Calculation Attribute: An input calculation present on a component experiment (intermediate) present in the recipe
Input Annotation: A value stored as an annotation on an ingredient or process parameter in the recipe.
Recipe Input Attribute: A value stored on a field associated with a recipe input, such as equipment. Note: Requires setting up fields in the Form Admin configuration page.

Let’s consider fallback attributes using the example of dry density. First, instruct the system to check for density as a measurement on an intermediate experiment (a recipe used as an ingredient). If this measurement is not available, you can then instruct the system to check for density as a property of an ingredient lot (from a supplier TDS or measured internally) by adding a fallback attribute. Finally, adding a second fallback attribute would check for dry density as an ingredient attribute if the first two attributes are not found. Such a configuration would look like the image below:

You’ll note that for the intermediate and lot attributes, you may expand the “Condition Match” section, which allows you to more specifically check for an attribute (or output, in this case) that is recorded with specific condition parameters, such as a supplier, method, aging condition, etc.

To reorder these attributes to determine the priority order in which they should be referenced, simply use the three horizontal lines to the left of each attribute.

In addition to the three most common options listed above, process parameters can be defined as fallback attributes. When selecting a process parameter, you can also specify where the parameter should be referenced:

Entire Experiment – The process parameter can be present anywhere within the recipe (default).
Same Workflow Step The process parameter must be present within the same workflow step as the input calculation being configured. Note: This only applies if the input calculation itself is tied to a specific workflow step.
Specific Workflow Steps – Allows you to specify individual workflow step(s) within which to check for the process parameter.

Furthermore, input calculations themselves can be defined as fallback attributes using the Calculation Attribute option. In this case, the input calculations must be present on intermediate (component) experiments present within the experiment, and the component experiment behavior for the overall calculation must be set to “Use as Single Term”.

After choosing an attribute for your Weighted Sum entity equation, there is an set of options to determine behavior “if all attributes are not recorded for any ingredient”:

Specify Default Value – Allows you to manually enter a default value to use if an ingredient (or intermediate or lot) does not have an associated value.
Treat Attribute as 0 (Default) – If the attribute is not present, it will be automatically treated as being equal to zero.
Treat Attribute as Infinity – If the attribute is not present, it will be automatically treated as being equal to infinity. More commonly used if the attribute will be in the denominator of the equation for a Weighted Sum entity.
Display Warning and Treat Attribute as 0 A warning will be displayed on the Recipe page, and the calculation will have a value of zero.
Display Warning and Treat Calculation as Invalid – A warning will be displayed on the Recipe page, and the calculation will be displayed as invalid.

You may also choose to add filters, in order to restrict the Weighted Sum to only a subset of ingredients. You may apply these filters for ingredient categories, subcategories, individual ingredients, attributes, and/or quantities. Note: Separate filters are additive, meaning they are connected by an ‘AND’ condition, whereas options selected within a filter (if available) are connected by an ‘OR’ condition.

In the example below, the filters applied would result in the volume Weighted Sum entity being calculated only when the ingredient category is neither polymer or plastics, AND the ingredient subcategory is peroxide cure.

After adding the desired sub-entities and applying any appropriate filters, there are three remaining advanced options available to modify the behavior of your Weighted Sum entity:

Sum Process Parameters Instead of Ingredients – By default (and nearly all cases), Weighted Sum entities are used to calculate a weighted sum of ingredients. However, by checking this option, process parameter values will be summed instead.
Include Ingredient Quantity Before Evaporation? – When checked the calculation will utilize the ingredient amounts entered rather than those propagated to the final recipe (any amount assumed to be remaining after evaporation). Note: This only applies if you are using the advanced Ingredient Evaporation feature in your recipes.
Component Experiment Behavior – This option allows you to determine how to handle component (or intermediate) experiments. By default, Weighted Sum entities will use the “Explode” option, which will drill down into the individual ingredients present within component experiments and use associated attributes of those ingredients when computing the final Weighted Sum value. Alternatively, you may choose to “Use as Single Term”, in which case the intermediate experiment will instead be treated as one ingredient in the recipe. Note: If using this option, you want to make sure to select an intermediate attribute as a fallback when defining the entities of your Weighted Sum entity. As mentioned above, this option must also be selected when specifying a calculation attribute as a fallback attribute.

The final step of defining your Weighted Sum entity is to design the equation. Do this by manually typing in the variable names or using the pill buttons present below the equation editor. Use standard syntax for defining the basic arithmetic of your calculation and select “Submit” to save the changes.

Step Quantity

The fifth type of Custom calculation entity is a Step Quantity entity. For the Step Quantity entity type, you must select a specific workflow, the source step, and target step. The step quantity entity will then allow you to use the actual amount of ingredients that were used from the source step in a subsequent target step.

In this modal, you can also select the quantity pulled, establish a fallback value, and restrict to relationship types. When restricting to a relationship type, users can select one or more relationships (autofill, feed, feed percentage, include all, include percentage, include quantity) and restrict the Step Quantity to only those specific types.

Metadata

The sixth and final type of Custom calculation entity is a metadata entity. The metadata entity type allows you to reference numeric, text or categorical metadata present on the experiment. Text or categorical metadata fields can be used only as part of conditional statements, such as if(condition,value_if_true,value_if_false).

Once you’ve defined all the individual entities of your Custom Input calculation, there are several remaining options available to configure your overall calculation under Calculation Settings, Display, and Availability Settings:

Enter Equation – This field is where you will enter the actual equation for your Input Calculation, which can include basic arithmetic syntax (+, -, *, /, etc.) or advanced Excel-style functions, such as average(), log(), if(), etc.
- For a summary of the available Excel functions, hover over the info (i) icon available above the equation editor: