3. Lab Book
Lab Book is a process template representing Alchemy’s unified formulating and testing tool, with only a single stage.
Pre-configured records found in this stage include:
- Lab Book Overview
- Workspace
- Final Conclusion
Additional records can be defined in the configuration portal and added to the Lab Book process template based on organizational needs.
3.1. Lab Book Overview
When a user initiates the creation of a Lab Book, the Lab Book Overview record is automatically generated and displayed in the process navigation panel to the left of the open record.
This record is comprised of two sections:
- General Information
- Requirements
Based on the information filled out when the Lab Book was created, certain fields within this section could be pre-populated. Any fields shaded gray are unable to be modified.
Figure 3.1. Lab Book
Fields include:
- Name
- Required
- Code
- System identifier
- Auto-populated
- Non-modifiable
- Part Of: Displays the parent process from which the study was initiated, if applicable.
- Auto-populated
- Non-modifiable
- Type & Subtype: Dropdown selections of the material you are designing as part of the Lab Book. Selections will be applied to all materials (theoretical requirements) created in this process.
- Required
- Category: Dropdown selection of the material grouping you are designing as part of the Lab Book. Selections will be applied to all materials (theoretical requirements) created in this process.
- Required
- Starting Requirements: Dropdown selection of previously-defined theoretical requirement structures. Requirements displayed are based on the type of product being made.
- Import Requirements: Clicking this text will apply all applicable requirements from the Starting Requirements selection to the current Lab Book Overview record.
- Only active if the Starting Requirements field is populated.
- Objectives and Experiment Details
- Lab Book Owner (Responsible Person): Dropdown list of available system users.
- Auto-populated
- Non-modifiable
- Start Date: Displays date of Lab Book creation.
- Auto-populated
- Non-modifiable
- Due date
- Auto-populated
- Non-modifiable
3.1.2. Requirements
The Requirements section displays Calculated and Measured properties. Target values can be added for each property but are not required fields. However, you will not be able to track the success of the study, or use the Scan & Score functionality, without these target values.
These tables are able to be pre-populated by selecting Starting Requirements, and then clicking Import Requirements from the General Information section of the record. This method will provide the user with all necessary information regarding materials, processing, and testing.
Conversely, the requirements table can be manually created by selecting the properties a user wishes to target by:
- Adding an individual property via:
- + Calculation (Calculations table) and + Tests (Tests table)
Adding a test method that includes specific properties (only in the Tests table)
Figure 3.2. Requirements
Properties
When a property is added to the Requirements table as a target, it enables the user to specify columns for:
- Unit
- Default value of the property is displayed
- Applies to numerical properties only
- Priority: Dropdown selection used for Scan & Score and requirements recommendations by informing the system how vital each target is to the Study.
- Target: Defines the range of values for each property.
- Between, Greater than, Lower than (numerical and date-time properties only)
- Exact (with allowed deviation)
- Target Values: Format is dependent on property type. Acceptable formats include:
- Alphanumeric and Numerical properties (free entry or dropdown of predefined values)
- Date/time
- Checkbox
- User reference (select one or more)
- Link
- Attachment (upload one or more)
Calculated Properties
Calculated properties are properties Alchemy is auto-calculating based on all materials and their quantities, using an expression defined when a property is created. Calculations of these properties are displayed below the Trials table in the Workspace record for each trial as editable fields - see Calculations for more information.
Measured Properties
Tests are properties tested by users in the Lab, leveraging a single property or Test Methods, which is a group of properties. The defined targets for these properties will preset the Testing section of the Workspace record - see Tests for more information.
3.1.3. Material Constraints
Material Constraints include the ability to pre-populate the table and set desired values for each material displayed. While not required, setting up these constraints is beneficial if you plan to use Scan & Score functionality.
For any added materials, you can specify columns:
- Input Property
- Default value is Weight but this can be changed within the Settings modal.
Figure 3.3. Material Constraints
3.1.4. Scan & Score
At the bottom of the Lab Book Overview record is the Scan & Score button. This opens the Matching Trials component, where the system will find the best matching actual trials (Samples) from your historical database based on the given requirements, targets, and constraints.
For this button to be enabled, at least one requirement (measured or calculated) must be added to the Requirements section in the Lab Book Overview that has a priority of “must have” or “nice to have.”Requirements that have a “no target, rate only” priority will not be included in the Scan & Score functionality.
Figure 3.4. Scan & Score
Matching Trials displays up to ten of the best matching actual trials for your requirements.
The top of the modal displays three boxes:
- Matching Trials
- Displays the number of 100% matching trials for targets and material constraints out of the listed results.
- Relevant Trial
- Data for predictive models
- Displays whether the available historical data is sufficient based on the number of given material constraints and matching trials:
- The data is deemed sufficient if the number of matching trials is higher than the number of varying material constraints.
- If the number of matching trials is lower than the number of varying material constraints, the data is deemed insufficient.
Clicking Show more details displays a table that provides the total number of historical trials for each corresponding Must Have or Nice to Have property that, at a minimum, partially fulfill the trial rules and can be used as a starting dataset. This number will help users determine whether the model training should be attempted or proceed directly to DOE.
Figure 3.5. Scan & Score more details
- This table will contain all must-have and nice-to-have properties defined as targets inside the Lab Book Overview.
- Each measured property will display the number of relevant trials with associated test results for the given property. If the number of trials is above the calculated threshold, it should be green; if not, it should be red.
- For each calculated property, the value is always N/A and in green color.
For each trial, you can see:
- Name (code) - a link to the trial
- Values for all "must have" and "nice to have" targeted properties (calculated or measured)
- If the target is met, the value is green
- If the target is not met, the value is red
- The radio button to select the trial you wish to use as the starting trial in a newly created Workspace record.
When the desired trial is selected, the button "Proceed to testing" is enabled. Clicking on it will:
- Close the new full-screen component
- Create a new Workspace record, with preselected Starting Trial to match the one that is selected in the previous screen
With the Starting Trial selected, the Workspace record will have:
- The first initial Trial will be created as a copy of the Starting Trial
- Trial Table will be pre-populated with that first trial information
- Calculation and Testing tables will be predefined (pulling calculated and measured properties from the current Lab Book Overview, but with no values)
If the Material Constraints table on the Lab Book Overview is filled in, the Scan & Score will also be extended to search trials based on material constraints. Only the trials that have matching ingredients will be taken into account.
While performing Scan & Score, one score is calculated for the performance targets, and the score for how well the trial matches the material constraints is calculated separately. They contribute equally to the final score, which the final rank is based on.
3.1.5 Design Experiments
Alchemy DOE (Design of Experiments) functionality is a powerful tool that addresses the situation when there is no data or only very shallow historical data, preventing the system from running AI. It will help you extend your dataset in the most efficient manner possible (i.e., with the smallest, well-distributed, statistically optimal dataset) so that we can train models and run AI.
No prior experience with machine learning, data science, or statistics is required to use DOE. Any chemist or scientist will be able to input their formulating objectives and constraints to be guided in the most efficient manner to achieve their goals.
When enabled, the Design Experiments button is visible at the bottom of the Lab Book Overview record. It is possible to create a design experiment when:
- The AI capability is turned on for a tenant
- The Lab Book Overview is valid
- There is at least one measured targeted property
- There are at least two, with a maximum of 20, material constraints
- The total for lower bound and constant constraints is exactly 100%
🔐 Please discuss how to add this to your system with your CSM or Salesperson.
3.2. Workspace
A Lab Book can have as many Workspace records as needed. New records can be added by clicking:
- Proceed to Workspace - A button found in the Lab Book Overview record
- Next Workspace - A button found in an existing Workspace record
This record is comprised of five sections:
- General Information
- Formulations
- Calculations
- Tests
- Conclusion
Figure 3.6. Workspace - General Information
Each Workspace record has the following fields:
- Name
- Required
- Free-text entry
- Starting Trial: Dropdown selection of previously-defined theoretical requirement structures. Requirements displayed are based on the type of product being made.
- This field will be pre-populated if the corresponding field was filled out in the Lab Book Overview record from which the Workspace record was generated.
- Update: Used to override any potential changes made to the starting theoretical requirements within the Workspace record. Use of this feature will:
- Delete all previously added Trials with materials and values
- Pull structure for the Trials table from the new starting requirements
- Calculations and Tests tables will NOT be changed
- An auto-generated table based on the data from the selected Starting Trial.
- + Trial: Adds a new trial to the table, cloning the data from the previous trial. Each trial contains:
- Code
- Auto-generated Material code
- Editable
- Description
- Create Sample: Triggers the system to create a new sample (actual requirements) and copy all values from the theoretical requirements (Material). The sample will be displayed next to its original theoretical requirements in the Workspace record.
- Sample: Displays a link to a pop-up record of the created sample containing the entire requirements of the sample, including any calculations and test results.
- Menu: Appears when hovering the mouse over the Trial column header and displays the following actions:
- Clone: Creates a new trial at the end of the table, pulling all data from the original trial.
- Scale: Opens the Scale modal, with a default option to scale only the selected trial.
- Delete: Removes the trial from the Trials, Calculations, and Tests tables.
If no starting requirements are selected prior to creating this record, the system will not display trial data, requiring you to add the necessary materials and processing steps manually.
3.2.2. Trials
The Trials table is where theoretical and actual requirements are designed. This table is pre-populated if a Starting Trial has been selected. However, data within the table remains editable.
Target Weight: The desired weight for each trial.
- Default unit for this field is gram (“g”).
Click the Settings icon and change the unit for Weight.
Table Functionality
Figure 3.7. Workspace - Trials
Trials tables display the following default columns and information:
- Lock: Enabling this icon makes the selected row non-modifiable. See Lock/unlock for additional details
- Materials: Lists the names of all added materials, phases, and processing steps.
- Theoretical: Material formulation for each trial.
- Actual: Sample formulation for each trial.
- Weight: Only default column visible.
- Sample Code
Additional Material data and columns can be added to the Trials table through the Settings icon and include:
- Material Properties
- Formulating Columns
- Columns will be present as Theoretical and Actual
Materials and Material Properties columns will remain visible even when horizontal scrolling is required to view additional trials.
For additional information, refer to the Settings section.
Add a new row to the Formulations table by clicking the options directly beneath the table:
- + Material: Opens a searchable modal to choose from the library of Materials.
- For each selected material, you can select the sample used. When you choose a sample, its weight will be automatically subtracted from the sample’s original quantity providing real-time, accurate data of the sample availability in the system.
- + Phase: Opens a modal to input the Phase name.
- + Processing Step: Opens a searchable modal to choose from the library of Processing Steps.
- + Comment: Adds new row to the table
Hovering over a row within the table displays actionable options icons on the left-hand side:
- + - Displays a dropdown selection of additional rows to the table
- ⋮ - Delete the selected row
- ⋮⋮ - Click and drag to reorder rows
- This action is only available within the same indentation (e.g., you can reorder materials inside one phase but cannot move the materials to a different phase).
Rows added via the options displayed beneath the Trials table will appear at the bottom of the table. Rows added via the “+” icon will appear directly beneath the row that was selected.
Materials can only be added to a phase or processing step by utilizing the “+” icon beside the phase name.
Figure 3.8. Workspace - Row Actions
Total: A row displayed beneath the Trials table displaying sums for each column.
- For all editable columns, the total field is also editable. If the value is manually changed, the entire trial will be scaled, keeping the ratio between listed materials, to reflect the new total.
Filters
The Trials table contains a series of filters that can be applied to the displayed data. These filters allow a user to define which type of rows should be visible in the table.
By default, all rows and columns are enabled when the Trials table is generated.
Figure 3.9. Filters
Options to filter by include:
- Rows
- Materials
- Processing Steps
- Comments
- Columns
Figure 3.10. Filters Menu
Theoretical and Actual filters can be applied through the buttons above the Trials table, as well as through the Filters icon.
Figure 3.11. Filters buttons
After filters have been applied, an indicator will appear with the icon to demonstrate displayed data in the Formulations table has been manipulated from its default view.
Figure 3.12. Filters with an indicator
Settings
The Trials table allows a user to display additional data and columns relevant to their active trials, accessible through a Settings icon.
The system will pre-populate your Settings modal based on settings from the selected Starting Trial. If you change the Starting Trial inside the Workspace record, the Settings modal will also be updated to match the updated Starting Trial.
This scenario will occur one of two ways:
- A new Workspace record has been created from the Lab Book Overview with a Starting Trial selected
OR
- A new Workspace record has been created from a previous Workspace record with Best Performing Trial(s) selected. This selection will be used as the Starting Trial in the new Workspace record.
If a new Workspace record is created without previously selecting a Starting Trial, the Settings modal will be blank in the new record.
Figure 3.13. Settings
Clicking the Settings button will open a modal separated into the following sections:
- Inputs and calculations
- Material properties
Inputs and Calculations
In Alchemy, trials are done by Weight as a default. Within the Settings modal, the user can select the desired units based on their needs (refer to Appendix 1 for a list of supported units). However, it is important to note that updating the unit does not scale any existing values in the Trials table. To scale these values, use the Scale feature.
To alter how trials occur, click + Add to display additional columns in the Trials table. A dropdown field will display, with a list of all available properties that can be added to the table.
Properties included in this dropdown require either of the following two conditions to be met:
- System properties are flagged as Use property for formulating and have a defined expression for calculating the value.
OR
- System properties are flagged as Use property for Compare Material Contribution while formulating and have a defined expression for calculating the value.
Figure 3.14. Settings Modal
Select column data representing properties defined as Trial Inputs will be editable. Any modifications made to a selected value will update the rest of the columns for that material and totals will be automatically adjusted.
Editable columns may include:
- Weight
- Percentage
- Volume
- etc.
The corresponding Total field is in the row beneath the Trials table for these columns. Updating the Total will prompt the whole trial to scale — maintain the ratio between materials — in order to reach the new total.
Figure 3.15. Editable Columns
The remaining columns are non-modifiable and represent properties defined as material contributions only. These columns can be used to track how much every material is participating in the entire trial based on a particular property.
Non-modifiable columns may include:
Figure 3.16. Non-editable Columns
Material Properties
The Trials table can be configured by the user adding any material property such as:
All possible material properties include:
- All Material record fields
- All applied properties (material specification)
The Material Property section of the table is able to be collapsed, showing only the first Material Property. However, the default view is to display all added Material Properties in an expanded view.
Figure 3.17. Material properties columns
Scale
The Scale functionality is used to maintain the ratio between a trial’s materials to align with the Target value of one or more trials. Scaling can be applied to:
- A particular value for all trials
- Selected trials
- Individual phases
Figure 3.18. Scale
Clicking on the Scale icon will open the corresponding modal which contains the following options:
Figure 3.19. Scale modal
- Select for Scaling: A dropdown selection to choose how the trials are scaled.
- Scale all theoretical trials
- Default selection
- Scales all theoretical trials in the Trials table
- Scale all actual trials
- Scales all actual trials in the Trials table
- Scale only selected trials
- User-defined trials are scaled
- Trials: Field appears when this scaling option is selected and allows the user to add one or more Trials to scale.
- An alternative method to scaling a single trial is to access the Scale modal through the Trials table, from the selected Trial. This will open the modal with the Select for Scaling and Trials fields pre-populated.
Figure 3.20. Scale single formulation
- Scale options: A dropdown selection of how the materials are scaled.
- Scale all materials
- Default selection
- All materials are normalized — scaled equally — to reach the target weight.
- Scale all materials except
- Fixates one or more materials while all other materials are normalized.
- Scale only selected materials
- One or more user-selected materials from the Trials table are scaled
- Materials can be normalized or scaled to a specific ratio.
- Scale: A dropdown selection where a value is chosen for scaling.
- Default selection set to Weight
- Options consist of all visible columns in the Trials table that are editable.
- To: A user-specified target value and unit the trial must scale to.
When scaling to Weight, the option to Apply scaling on Target weight will be visible in the modal. Enabling this option applies the user-defined weight value to the target weight of the Workspace record.
Lock / Unlock Rows
Inside the Trials table, the first column is reserved for a lock/unlock feature. By default, all rows are unlocked. Clicking on the empty cell to the left of the desired row in the Materials column, a lock icon will be displayed. A locked row enables the following:
- The entire row will turn gray, rendering all cells uneditable.
- Any changes made to the Trials table will scale the trials, except those locked
To unlock the row(s), click the lock icon a second time.
Figure 3.21. Lock / Unlock rows
To lock, or unlock, all rows in the Trials table click the lock icon in the column header.
3.2.3. Phase
Trials can have multiple phases, where each phase acts as a small trial for itself due to it having its own specifications. One such example for using a phase within the Workspace is when you have a group of materials that need to scale separately from the rest of the trial.
A phase can be added one of two ways, by clicking:
- + Phase button beneath the Trials table
- + button next to any row within the Trials table
A modal will then appear to enter the phase name. Upon saving, the phase will be added to all trials in the Workspace.
A drawer for the phase can be accessed by hovering over the phase name, which will display an edit icon. Clicking this icon will display the drawer in full-size mode, however, the drawer can be resized to display in half-size mode by clicking the arrow icon to the left of the visualization icon.
Figure 3.22. Phase
Inside the Phase drawer, you can complete the following targeted actions for the displayed phase:
- Rename the phase
- Use Scale functionality
- Set Target Weight
- Define visible calculations
- Test the phase by adding any test methods or single properties
- See visualizations for material and test data
Any action taken in the phase Trials table within the drawer will be reflected in the Trials table of the Workspace record.
3.2.4. Processing Step
The processing step is used to define how select materials should be processed (e.g., mixed, baked, etc.) by specifying conditions (e.g., time, equipment).
Previously defined processing steps can be added to the Trials table by clicking the:
- +Processing Step button below the table
- + button next to any row within the table
Either option will display a dropdown menu with the library of processing steps. Once a selection has been made, the processing step appears in the Trials table as a blue section that is applied to all trials.
Figure 3.23. Trials table: Processing step
Once a processing step has been added to the Trials table, values can be changed for each condition’s trial.
If a new processing step is required, click the + New button in the left-hand navigation panel and select Processing Step from the records section.
Figure 3.24. Processing step
Each processing step has:
- Processing Name
- Description
- A list of all Conditions under which the processing should be performed
- For each condition, you can define the following:
- Value - this value will be pulled inside the Trials table when you add this processing step, but you can change that value if needed.
- Unit - only if the condition is numerical and has a unit type. You can select the unit used when adding this processing step to your Lab Book.
Once the record has been completed and displays as valid, the processing step should appear in the library under its given name.
3.2.5. Calculations
Calculations displays a table of all calculated properties added in the Lab Book Overview, separated by theoretical and actual trials. Additional calculated properties can be added while testing by clicking + Property.
Calculated properties are calculated based on the expressions defined for each Property. They can be defined as editable, allowing the user to change its value from the Calculations table and scaling the whole trials to achieve a new value.
Figure 3.25. Calculations
3.2.6. Tests
The Tests table provides the user a place to notate their test results for actual trials. The measured properties and their respective target values will be pre-populated from those entered in the Lab Book Overview record.
Figure 3.26. Tests
Certain properties can be defined based on the calculations of other measured properties. For example, elongation percentages can be calculated based on the measured initial length and the total length after the elongation process.
Figure 3.26a. Calculated measured test results
Table Functionality
Adding Measured Properties
While the table remains editable until samples or actual trials are created, additional rows can be added by clicking:
- +Test Method: Opens a dropdown with all available test methods in the system. Each test method can be added only once.
- +Test: Opens the Add Test modal where a user can add a single measured property, or an entire test matrix, with multiple measured properties and varying conditions.
Add Tests
To add measured properties through the Add Test modal, you must first define what properties are being measured, as well as the applicable units. The user can select one or more properties via the dropdown, which will display a list of all available system properties measured in the lab. Additional properties can be added by clicking +Add.
Based on the selected properties, one of two additional sections will appear:
- Conditions
- Specify Condition Values
In the Conditions section, the user can choose optional conditions for this test, including its number of variations. However, mandatory conditions will be added automatically. For numerical conditions, the user can select whether they want to enter values manually or if they would like to define a range. In this case, the system will generate all values. Additional conditions can be added by clicking + Condition.
In the Specify Condition Values, a table will be auto-generated based on the selected properties and conditions chosen. Properties will be added as new rows, while conditions will display as columns. The system will multiply the number of rows for each varying condition to match the number of variations for the associated property.
Figure 3.27. Add test
When saved, the system will add all necessary rows to the Tests table with all user-defined properties, and their respective conditions.
Tests Table Modifications
A populated Tests table can be modified in the following ways:
Test Methods (Strict)
- Access SOP and testing instructions by clicking a test method name to open the associated record.
- Access the menu icon (⋮) to the left of a row and select Delete to remove the test method.
- For each property within a test method, test conditions can be accessed by hovering over the applicable cell and clicking the icon. This allows the user to edit the:
- Name for the testing table
Test Methods (Flexible)
- Access SOP and testing instructions by clicking a test method name to open the associated record.
- Access the menu icon (⋮) to the left of a row and select Delete to remove the test method.
- Access the + icon to the left of a test method row to add new test properties.
- Each property within a test method has the following actions available:
- Remove the property using the menu icon (⋮) to the left of a row and select Delete.
- Test conditions can be accessed by hovering over the applicable cell and clicking the icon. This allows the user to edit the:
- Name for the testing table
- Condition values, if applicable.
Single Property
- Test conditions can be accessed by hovering over the applicable cell and clicking the icon. This allows the user to:
- Edit the name for the testing table.
- Define condition values, if applicable.
- Remove the property using the menu icon (⋮) to the left of a row and select Delete.
Multiple Measurements
Multiple Measurements can be added for test results within a trial by right-clicking the desired cell and choosing Multiple Measurements from the displayed list of options. This will open a drawer on the right-hand side of the screen.
Figure 3.28. Add Multiple Measurements
If Multiple Measurements is selected after the test result has been entered into the Tests table, that value will be auto-populated as the first measurement in this new view.
Additional measurements can be added to the Measurements table. The system will calculate values for:
- Average
- Median
- Min
- Max
- Std. deviation
- Relative range
- Absolute range
Figure 3.29. Multiple measurements
Potential outlier will be displayed in line with a measured value If the system detects any value outside the defined range. If the user agrees with this assessment, the measurement can be marked as an Outlier by clicking the checkbox. The system will exclude any outlier measurements in the provided calculations.
When multiple measurements are captured, the Tests table will show the average value of those results in Italics.
Once the test results have been associated with multiple measurements, a regular click on the cell will open the measurements drawer.
3.2.7. Sample Info
Within the Tests section, there is a Sample Info table where a user can add sample-related information for each actual trial. Information includes:
- Original quantity [g]
- Non-modifiable
- Automatically calculated based on all added ingredients
- Used quantity [g]:
- Amount of sample used during testing
- Location
- Sublocation
Values in Original Quantity and Used Quantity will automatically calculate the Available Quantity of a sample.
Figure 3.30. Sample info
3.2.8. Conclusion
The Workspace record includes a Conclusions section to provide the user with a space to include information for:
- Conclusion
- Free-text field to provide details per trial.
- Overall Conclusion
- Rich-text field to provide conclusions across all trials.
- Best Performing Trial(s)
- Dropdown selection to choose one or more trials from all theoretical trials in the record.
- If a selection is made, the user can also enable the trial to be used as the starting trial in the next trials group.
Figure 3.31. Conclusion
Once complete, additional actions can be taken:
- Final Conclusion
- Generates a Final Conclusion record.
- If selections are made for Best Performing Trial(s), the trials will be populated in the corresponding field in this new record.
- Next Trial Group
- Generates a new Workspace record.
- If selections are made for Best Performing Trial(s), and the user has selected to use those as the starting trial in the next trials group, it will generate the number of new records based on the number of selections.
- Scan All Trials
3.2.9. Final Conclusion
Figure 3.32. Final Conclusion
Once a Lab Book is complete, a Final Conclusion can be applied. This record can be added by clicking Final Conclusion button:
- In a Workspace record
- From within Scan All Trials
There can only be one Final Conclusion record per Lab Book. If a selection is made for Best Performing Trial in either of the above locations, that trial name will be applied to the created Final Conclusion record.
3.2.10. Scan All Trials
At the end of every Workspace record, there is an option to select Scan All Trials. This will open a fullscreen modal for Best Performing Trial(s), displaying the top-performing trials (10 maximum) within the current Lab Book.
However, certain requirements must be met for this feature to be enabled:
- At least one requirement, measured or calculated, must exist within the Calculations or Tests sections with a priority of Must Have or Nice to Have.
- Requirements must be pulled from the Lab Book Overview in order for them to have the appropriate priorities. Adding requirements within the Workspace will generate them as “No target, rate only,” excluding them from the Scan All Trials feature.
Figure 3.33. Scan all trials
The top of the modal displays three boxes:
- Matching Trials
- Displays the number of 100% matching trials for targets and material constraints out of the listed results.
- Relevant Trials
- Data for predictive models
- Displays whether the available historical data is sufficient based on the number of given material constraints and matching trials:
- The data is deemed sufficient if the number of matching trials is higher than the number of varying material constraints.
- If the number of matching trials is lower than the number of varying material constraints, the data is deemed insufficient.
Clicking Show more details displays a table that provides the total number of historical trials for each corresponding Must Have or Nice to Have property that, at a minimum, partially fulfill the trial rules and can be used as a starting dataset. This number will help users determine whether the model training should be attempted or proceed directly to DOE.
Figure 3.34. More details
The next section of the modal displays a table of trials, in matching order, and contains:
- Trial Code: Clickable link to the corresponding Sample record
- Workspace record name
Applicable properties for these matching trials are displayed in a second table that contains:
- Associated test results for the given property based on the listed trials, grouped by Trial Code.
- Measured property cells will display green if the number of trials is above the calculated threshold.
- If the requirement is unmet, the cell will display red.
- Calculated property cells will always have an N/A value and display green.
- The ability to mark each trial for testing.
- The selected trial will display in the Best Performing Trial dropdown to be used as a starting point in the newly created Workspace record.
Once the Best Performing Trial is selected, two additional options are enabled:
- Final Conclusion
- Closes the current modal
- Creates a Final Conclusion record with the Best Performing Trial auto-populated based on the selection from the previous modal.
- Note: This is only enabled if there is no Final Conclusion record in the current Lab Book.
- Next Trial Group
- Closes the current modal
- Creates a new Workspace record with the Starting Requirements auto-populated based on the Best Performing Trial selection from the previous modal.
3.2.11. Visualizations
Study analytics, in the form of auto-generated charts, can be accessed within the Workspace record by clicking the chart icon. This opens a drawer on the right side of the screen and refreshes with the latest data each time the icon is clicked.
Figure 3.35. Visualizations
Target Properties
Target Properties displays how actual trials are performing from the perspective of calculated and measured targets. This allows the user to view how properties are changed for each trial by varying conditions.
Legend
A legend is displayed at the top of the drawer, displaying all trial names and their associated color that will be used in all displayed charts. The legend also acts as a filter for the drawer. When a trial name is clicked in the legend, the text will be displayed in strikethrough and the color will be excluded from all charts inside the drawer. A second click returns the trial data back to all views.
Figure 3.36. Visualizations - legend
Charts
The Visualization drawer contains a series of charts for all tested and measured numerical properties. Charts are listed in order of the requirements priority and appear in the following order:
- Must Have
- Nice to Have
- No Target, Rate Only
Each chart also has the ability to:
- Zoom-in: Clicking this icon opens a full-screen modal that displays an enlarged chart.
- Download: Clicking this icon downloads a .png file of the selected chart.
There are three types of charts that could be displayed in the Visualization drawer:
Bar Chart
A bar chart will be displayed if a property has no associated condition, or its conditions are not varying. Bars will be displayed for each trial in the Workspace record, showing the value of the property per trial.
Figure 3.37. Visualizations - bar chart
Scatter Chart
A scatter chart will be displayed if a property has at least one varying condition (e.g., Density over Temperature). In the event a property has more than one vary condition, a scatter chart will be displayed for each.
Property values will be displayed on the y-axis, while condition values will be on the x-axis. Trials are shown as dots, color coordinated to the legend at the top of the drawer. The system automatically calculates the regression line for each trial and displays the information beneath the chart.
Figure 3.38. Visualizations - scatter chart
Spider Chart
A spider chart will be displayed if a property has at least one varying condition with predefined values (e.g., Substrate when measuring Opacity). Selected values for that variable condition will be used for defining the spider’s legs (axes), and each trial will be displayed as a separate area.
In the event a property has more than one varying condition (e.g., Substrate and Time when measuring Opacity), a similar spider will be displayed with substrate values as spider’s legs. Areas will represent the pair trial - another condition (e.g., Trial 1 on day 1, Trial 1 on day 7, Trial 2 on day 1, Trial 2 on day 7, etc.).
Figure 3.39. Visualizations - spider chart
4. Integrated Record Templates
4.1. Property
Figure 4.1. Property
Property is anything that can characterize a material, trade name material, batch, final formulated product, steps, trial formulations, and even formulated intermediates.
Properties can be added, “on the fly”. Once applied, we automatically expand your data model and metadata and propagate the addition(s) to the internal library of properties. Once a property is defined, it becomes available for choosing inside:
- The Requirements table (for defining calculated and measured targets)
- When specifying or selecting a test method
- When defining Material Type and Material Subtype
- In Formulation Table Settings, for choosing different data input
- In Formulation Table Settings, for adding multiple calculated columns with material contributions
🔐 Not all users will be able to add properties in the UI. This can only be done by those with the appropriate tags.
🔐 Properties can be applied only to the production tenant, not the UAT.
⚠️ When you create a property, you need to apply it (clicking on the “Apply” button) to use it across the system. This means that non-applied properties are not in your data model, and metadata can’t be specified as a target or measured.
Figure 4.2. Draft property and 4.3. Applied property
Each property has the following descriptors:
- A meaningful name (note - it can’t start with a number since the name is used for generating the identifier of the property)
- Identifier - This is a required field for each property and will be used for further calculations on other properties. You are not required to enter the identifier but just have the option to define it (without using space or special characters). If you don’t specify the identifier, the system will auto-generate it based on the given property name. After applying the property, this field will not be editable.
- Property usage, with two available options:
- ~“Property is measured in Lab Tests” means that the property will be available for adding in the Tests table across the app. This type of property can be manually entered into the system, or it can be calculated based on some other measured properties.
- ~“Property is calculated” means the property will be available for adding in the Calculations table across the app. This type of property always has a formula based on which it is calculated (based on other properties or information from the Formulation table). Still, in some cases, it can be defined in a way that is editable inside the Calculations table.
- Expression for calculating the value in the “Calculations” table - for defining the expression for the properties marked with a type “Property is calculated”
- Expression for calculating the value in the “Test” table - for defining the expression for the properties marked with a type “Property is measured in Lab Tests”
- The Property type can be:
- ~Number
- ~Text
- ~Date/time
- ~Checkbox
- ~User reference
- ~Link
- ~Attachment (text files: .txt, .doc, .docx, .xls, .xlsx, .pdf and image files: .jpg, .jpeg, .png)
- Unit type and Default unit - can be defined only for numerical properties
- Predefined values - if checked, you can specify a comma-separated list of predefined values for this property. This property will be displayed as a dropdown with these predefined values. It can be defined only for numerical and text properties.
- Allow multiple - you can define if multiple values are allowed for user and attachment property types.
- Decimal places - for numeric properties, you can define the desired number of decimal places and how the property will be displayed across the system. The default value is two decimals.
- Scientific notation - you can define whether it should be displayed in a scientific notation (e.g., 10e-5 instead of 0.00010) for numeric properties.
- Date & time format - for date & time properties, you can define any format that will be used whenever the property is displayed in the system (e.g., should it be “June 26th, 2023” or “6/26/23”).
- “Use Property for Formulating” - this option is available only for numerical properties. Marking this, you are enabling this property to be selected as the primary formulating input inside the study. A new field will appear to define an expression used when a property is used as the primary formulating input to calculate the weight for each material based on the entered value.
Note: if this checkbox is selected, the system will automatically select the “Use property for Compare Material Contribution while formulating” checkbox. This is due to Scale functionality. The system needs both expressions to be able to recalculate weights. - “Use property for Compare Material Contribution while formulating” - marking this, you enable this property to be selected as a material contribution column inside the study. A new field will appear for defining an expression that will be used for calculating that contribution.
- “Use predefined set of values” - when this is marked, you can define a set of possible values for this property. This means that when this property is used anywhere, the user cannot enter a value freely, but she’ll need to choose from this list of predefined values. This option is available for numerical and textual properties.
- Conditions - a list of conditions that must be satisfied to measure the property. They are selected from the library of conditions. Each condition can:
- ~Have a unit (if it’s a numerical condition) - the default unit from the condition will be pulled in here, but you can change it to any other unit from the same unit type.
- ~Be flagged as “mandatory” - every test method using this property will include all mandatory conditions.
- ~Have a default value that will be displayed for the condition when the property is added to a test method or requirements table.
Once applied, some descriptors (fields) of the property can be updated - if you do so, the new “Apply Changes” button will appear. This action will trigger the update of that property all across the system (e.g., if you change the name of the default unit of a property, when the “Apply Changes” button is clicked, that property will appear everywhere in the system with a new name and new expression).
Descriptors (fields) that can be updated once the property is applied:
- Name
- Default Unit
- Decimal places
- Scientific notation
- Allow multiple
- Date & time format
- Expression (Expression used for calculating property in the “Calculations” section below the “Formulations” table)
- Formulating Calculation (Expression used for calculating weight when this property is used as formulating input)
- Material Contribution Calculation (Expression used for calculating material contribution)
Descriptors (fields) that can’t be updated once the property is applied:
- Identifier
- Usage
- Type
- Unit Type
- Use property for formulating
- Use property as material contribution
- Use predefined set of values
- Any changes in the conditions
Figure 4.4. Unsaved property
Delete Property
If you want to remove a property not yet applied, you can do it as with any other record in the system: click on the “Menu” button in the top right corner and choose the “Delete Record” option. From that moment, that property will no longer exist in the system.
If you don’t need the property that was once applied, you can Archive it. After the property is applied, a new button is available on the right-hand side, “Archive.” Clicking on this button will not delete the property from the system, but it will be archived and unavailable for further use.
This means it will remain in all historical formulations or test methods where this property was used (we are not deleting the historical data). But from the moment of archiving the property, it will not be available anywhere in the system (e.g., to add it as a target or the “Tests” section of the Formulating & Testing Workspace).
All archived properties can be unarchived by clicking the “Unarchive” button. Unarchived properties will behave as if they were never archived.
4.2. Condition
Figure 4.5. Condition
Describe the circumstances under which something is measured (e.g., temperature and humidity for a dry time measurement or time interval of testing of bacterial growth).
Conditions can be added, “on the fly”. Once added, we automatically expand your data model and metadata and propagate the addition(s) to the internal conditions library. Once a condition is defined, it becomes available for choosing inside:
- Properties
- Processing steps
🔐 Not all users can add conditions in the UI. This can only be done by those with the appropriate tags.
🔐 Conditions can be applied only to the production tenant, not the UAT.
⚠️ When creating a condition, you must apply it (clicking on the “Apply” button) to use it across the system. This means that non-applied conditions are not in your data model and metadata. Once applied, conditions cannot be edited or deleted! This will be changed in one of the future releases.
Figure 4.6. Draft condition and 4.7. Applied condition
Each condition has the following descriptors:
- A meaningful name (note - it can’t start with a number since the name is used for generating the identifier of the condition)
- The Value type can be:
- Number - unit type and default unit can be defined; a list of predefined values can be defined
- Text - a list of predefined values can be defined
- Date/time
- Checkbox
- User reference
- Link
- Attachment (text files: .txt, .doc, .docx, .xls, .xlsx, .pdf and image files: .jpg, .jpeg, .png)
- A list of all Related Properties where this condition is used
A list of all Related Processing Steps where this condition is used
4.3. Material Data Structure
Data structures for storing all information related to a material. Support for the three-tiered structure (Product>Material>Sample).
4.4. Chemical
Figure 4.8. Chemical
The Chemical record template is a data structure for storing information about substances. Each chemical has:
- Chemical Name
- Code - auto-generated by the system
- External Code - the code that will be used for integration with other software
- CAS Number - registry number, a unique and unambiguous identifier that allows clear communication
- PubChem Link - the auto-generated link that pulls that chemical in https://pubchem.ncbi.nlm.nih.gov/
- Molecular Formula - chemical molecular formula of this substance
- INCI Name - in case this chemical is used in the Personal Care industry, users can write its INCI name, a registry number commonly used in that industry
- IUPAC Name
- EC / List No. - the official number of the substance within the European Union. This number can be obtained from the European Inventory of Existing Commercial Chemical Substances (EINECS)
- Index No. - the Index number for each substance is a digit sequence of the type ABC-RST-VW-Y. ABC corresponds to the atomic number of the most characteristic element or the most characteristic organic group in the molecule. RST is the consecutive number of the substance in the series ABC. VW denotes the form in which the substance is produced or placed on the market. Y is the check digit calculated by the 10-digit ISBN method.
🔐 Not all users will be able to add chemicals to the UI. This can only be done by those with the appropriate tags.
4.5. Material
Figure 4.9. Material - general information
General Information:
- Code - auto-generated by the system. The pattern is based on the value of the “Category” field:
- “Intermediate”: “IM” + n
- “Finished good”: “FG” + n
- “Raw material”: “RM” + n
- “Customer material”: “CM” + n
- “Competitor material”: “XM” + n
- “Other”: “M” + n
- In case the “Category” field is not set: “M” + n
- External Code - the code that will be used for integration with other software
- “See all samples” button - clicking this button will open the drawer from the right side of the screen, with two lists:
- ~Available samples, in the first tab, displays a list of currently available samples of that material
- ~All samples, in the second tab, display a list of all historical samples of that material
Every time the drawer is opened, it displays the current state of samples. You can create a new sample from this drawer by clicking on the “+ New Sample” button in the top right corner, which will automatically be linked to this material.
Additionally, the drawer can be resized to display the space in full or half size modes by clicking the arrow icon to the right of the + New Sample button.
Figure 4.9a Material samples
- Material Name - by default, the value from the “Code” value is copied here, but you can update it to something more meaningful.
- Version - the unique version number of a material. A new or updated version of a material can be useful when:
- ~The adjustments are made to the composition of chemical material, such as modifying the ratios of ingredients or introducing new components
- ~Changes in the manufacturing or synthesis process
- ~If a material undergoes changes based on quality control findings or improvements
- “Update version” button - clicking on this button creates a new material record, as a copy of the original material, with an updated version number (e.g., from version 1.0 to version 1.1).
- “See all versions” button - clicking on this button opens the drawer on the right side of the screen with a chronological list of all versions. From this drawer, you can create a new version of the material by clicking on the “+ Version” button - it creates a new material record, as a copy of the original material, with a new version (e.g., from version 1.1 to version 2.0).
Additionally, the drawer can be resized to display the space in full or half size modes by clicking the arrow icon to the right of the + New Version button.
Figure 4.9b Material samples
- Short description
- Created by
- Date created
- Owner
- QC specification
Categorization:
Figure 4.10 Material - categorization
- Type and subtype - users can define a list of types and subtypes. Each can have its list of applicable properties (calculated or measured). Once the material is marked as a specific type and/or subtype (e.g., Lubricant - Bio-Based), it will have visible properties (specification) that apply to its type and subtype.
- Category - possible options:
- ~Intermediate - a material we, as a company, make and use to make other finished goods.
- ~Finished good - a material that can become a product and be a sellable SKU; it is not just being created for internal purposes.
- ~Raw material
- ~Customer material
- ~Competitor material
- ~Other
- Produced by - a list of all companies in the system to select from which one is producing current material
- Material status - possible options:
- ~Hypothetical
- ~Research
- ~Experimental
- ~Production approved
- ~Not available
- Approved by - visible only if the Material Status is set to “Production Approved,” filled in automatically to match the user who updated the status
- Date of approval- visible only if the Material Status is set to “Production Approved,” filled in automatically to match the date when the status was updated
Suppliers:
Figure 4.11. Material - suppliers
- A list of all companies that are suppliers for this material, with Sorucing info (is it a primary, secondary, or other supplier)
Documents:
Figure 4.12. Material - documents
- Define documents as external links - in the case this is selected, the three fields below will be represented as links instead of being attachments
- TDS, SDS, and Other attached documentation
Chemical information:
Figure 4.13. Material - chemical information
- Chemical/Generic name - a link to a specific chemical
- CAS Number - pulled from linked Chemical
- Molecular Formula - pulled from linked Chemical
- INCI Name - pulled from linked Chemical
- Chemical composition / Ingredients declaration - If the material is more complex and has more components, those components can be listed here.
Hazard and safety:
Figure 4.14. Material - hazard, and safety
- This section displays the GHS pictograms related to this material. You can choose one or more pictograms from the following list:
- ~Explosive
- ~Flammable
- ~Oxidizing
- ~Compressed Gas
- ~Corrosive
- ~Toxic
- ~Harmful
- ~Health hazard
- ~Environmental hazard
1:1 Replacements:
Figure 4.15. Material - replacements
- A list of all 1:1 Replacement materials - here, you can link any materials from your database that can be used as 1:1 replacements.
Specification:
Figure 4.16. Material - specification
- The list of all properties associated with a material’s type or subtype. So, to have a specification table visible, you must choose the type and (if relevant) subtype!
You can define the targeted values (Exact with Offest, Lower than, Greeted than, or Between) and the Value for Calculation for all specifications. This value will be used in all calculations and color-coded based on the given targets.
Formulation:
Figure 4.17. Material - formulation
- Complete set of formulating tools to develop a formulation and capture all the relevant properties data. You will need to manually add all rows in the formulation table to have the formulation of that Material. (Shortly, this process will be automated).
🔐 Not all users will be able to add materials from the UI. This can only be done by those with the appropriate tags.
4.6. Material Type
Figure 4.18. Material type
Material Types and Subtypes are used for the categorization of all materials. Users (with the appropriate rights) can define new types and subtypes on the fly.
Each Type has:
- Name
- List of all Subtypes - here, you can associate (add) all appropriate subtypes for this type (that are not already added to some other type)
- List of all applicable material Specification - a list of properties appropriate for this type of material. These properties will be displayed on each material marked as this type.
🔐 Not all users can add material types in the UI. This can only be done by those with the appropriate tags.
4.7. Material Subtype
Figure 4.19. Material subtype
Material Types and Subtypes are used to categorize all materials. Users (with the appropriate rights) can define new types and subtypes on the fly.
Each Subtype has:
- Name
- A Type where this subtype belongs (one subtype can belong only to one type)
- List of all applicable material Specification - a list of properties appropriate for this material subtype. These properties will be displayed on each material marked as this subtype.
🔐 Not all users can add material subtypes in the UI. This can only be done by those with the appropriate tags.
4.8. Sample
First, some definitions:
- A sample is a physical substance in a lab. It can come in a lab or be created in a lab. Testing is performed on samples to discover their properties. Samples are associated with materials.
- Material describes a substance used or produced in a lab.
- Formulation describes the process of how to make a material.
Thus, samples are used in Alchemy a lot:
- When you create a new trial in Formulating & Testing Workspace - it is a sample (previously it was Formulation RT, now it is Sample RT)
- When you add a material to the Formulations table, you can choose a specific sample of that material.
- Samples can also be created as solo records from the “+” button in the blue primary navigation bar.
Each sample has the following sections:
General Information:
Figure 4.20. Sample - general information
- Code - it is auto-generated by the system, but it can be edited
- External Code - the code that will be used for integration with other software
- Lot/Batch number
- Print Label button that will generate the printed sticker label (Sample Label record) that can be attached to a container/bag holding a sample.
- Type - defines the type of the sample. It can be one of the following options:
- ~Internal Sample - this value is automatically set if the sample is created from the Formulating & Testing Workspace, and in that case, this field is not editable
- ~QC Sample
- ~Retain Sample
- ~Standard/Control Sample
- ~Customer Sample
- ~Supplied Sample
- ~Competitor Sample
- Created In - if the sample was created inside the project, this field will be auto-populated with the name (and link) of that project (that can be either Integrated Study or Sample Testing)
- Material - once the Type is selected (and not “Internal Sample”), you need to associate this sample with a Material from the system. Once the sample is related to the material, you can start using it while formulating (e.g., when you add some material to your Formulations table, all associated samples will be available to choose from).
- Material Type and Subtype are pulled from the selected material.
- Description - free entry field to desire the sample with more information. If the sample was created inside the project, the description will be pulled from the trial’s description.
- Date Created - automatically set to the date when the record is created, although you can update this field.
- Created By - automatically set to the person who made the sample record, although you can update this field.
- Status - three possible options:
- ~In Preparation
- ~Prepared/Delivered
- ~Opened
- ~Not Available
The status automatically changes to “Opened” when a sample is consumed. When a sample available quantity becomes zero or below zero, the status is automatically “Not Available.” Also, you can manually set the sample status to any option.
- Expiry Date - the date until the sample can be used.
- Received - the date when the sample was received.
- Testing Started - the date when the testing of the sample started.
- Testing Completed - the date when the sample testing was completed.
Availability and Usage:
Figure 4.21. Sample - availability
- Available Quantity - a non-editable field that automatically calculates the available quantity of this sample (considering the Original Quantity and all the usages).
- Original Quantity - here, you can define the initial quantity of the sample when you received it for the first time.
- Usage history - the list of all usages of this sample, meaning that wherever in the system you use this sample (e.g., in your trial), that usage will be automatically displayed as a new row in this table. You can show/hide this table.
- A correction table lists manually added usages (e.g., spillage) that will affect the Available Quantity.
Sample Location:
Figure 4.22. Sample - location
- Location - main building, lab, or storage where the sample is stored
- Sublocation - in case that selected location has any defined sublocation, you will need to provide that information as well (e.g., a shell or a freezer can be defined as a sublocation so that you can specify the sample’s location even more precisely).
Hazard and safety:
Figure 4.23. Sample - hazard and safety
This section displays the GHS pictograms related to the origin material of this sample. This information is pulled from the origin material and non-editable from the sample record. The section is not visible in case the sample doesn’t have linked origin material.
4.9. Sample Label
The record for generating the sample’s label is ready to be printed and attached to the sample container. It can be created only by clicking the “Print Label” button from the Sample record. Once the label for a sample is made, every other click on the “Print Label” button will open that same label.
Figure 4.24. Sample label
Every Sample Label record has the following:
- Label size field (not visible in the printout), where you can choose one of the following sizes:
- ~1.25" x 0.75" (3.18 cm x 1.91 cm)
- ~1" x 2.625" (2.54 cm x 6.67 cm)
- ~2.125" x 1.6875" (5.40 cm x 4.29 cm)
- ~4" x 2" (10.16 cm x 5.08 cm)
- A preview of the label. Every label size has a bit of different information. Still, the superset of information that can be visible is:
- ~Sample Name (Code) - visible on all sizes of the label
- ~Lot/Batch - visible on all sizes of the label
- ~Expiration date
- ~QR code - visible on all sizes of the label
- ~Hazard pictograms
- The info label (not visible in the printout) - helps the user to understand how to perform the print.
4.10. Product
Product is a central element in our data structure (Product > Material > Sample), housing multiple versions of a material marked as 'finished goods' and approved for production. It is a comprehensive record of packaged materials, encompassing essential details such as SKU, packaging, labels, and more.
Figure 4.25. Product
Every product has the following fields:
- ~Code - auto-generated by the system.
- ~External Code - the code that will be used for integration with other software
- ~Product name - by default, the value from the “Code” value is copied here, but you can update it to something more meaningful.
- ~Description - to explain the product in more detail
- ~Family and Subfamily - users can define a list of families and subfamilies.
- ~Product Status - active or inactive
- ~Label - for attaching the product’s label file
- ~Packaging - for attaching the product’s packaging file
- ~SKU - Stock Keeping Unit, a unique identifier or code assigned to that specific product within an organization's inventory or stock management system.
- Active Material - only one material can be linked in this section. Once we introduce material versioning, multiple versions of the same material could be linked.
- ~Material name - choose one from the list of all materials that are finished goods or intermediates.
- ~Description, Approved by and Approved date, pulled from the linked material.
🔐 Not all users can add material subtypes in the UI. This can only be done by those with the appropriate tags.
4.11. Product Family
Product Family and Subfamily are used to categorize all products. Users (with the appropriate rights) can define new families and subfamilies on the fly.
Figure 4.26. Product family
Each Family has:
- Family Name
- List of all Subfamilies - here, you can associate (add) all appropriate subfamilies for this family.
🔐 Not all users can add material families in the UI. This can only be done by those with the appropriate tags.
4.12. Product Subfamily
Product Family and Subfamily are used to categorize all products. Users (with the appropriate rights) can define new families and subfamilies on the fly.
Figure 4.27. Product subfamily
Each Subfamily has:
- Name
- A Family where this subfamily belongs.
🔐 Not all users can add material subfamilies in the UI. This can only be done by those with the appropriate tags.
4.13. Test Method
Define any test method and associated conditions and include those in the Study for all defined trials.
Test Methods can be added and edited “on the fly” by clicking the “+ New” button in the main blue navigation. Once added, we automatically expand your data model and metadata and propagate the addition(s) to the internal library of test methods. Once a test method is defined, it becomes available for choosing inside:
- Study Overview, in the Requirements table, for measured properties/targets
- Phases - adding a test method in a phase allows you to perform quick tests while formulating to check, for example, if the formulation's temperature or viscosity is within an acceptable range before moving to the next phase
- Formulating & Testing Workspace - here, you will have all requirements pulled from the Study Overview, but you can add new Test methods if needed
🔐 Not all users can add test methods in the UI. This can only be done by those with the appropriate tags.
The General Information section gives you the ability to:
Figure 4.28. Test method - general information
- Give a meaningful name to a Test Method
- Code - auto-generated by the system
- External Code - the code that will be used for integration with other software
- Define Test Method status:
- ~Active (used currently) - only active test methods will be available to be added to your study
- ~Inactive (decommissioned from use today but were in use before, e.g., retired a piece of lab equipment)
- Define Test Method flexibility, which can be either
- ~“Strict” to meet a standard (can have a strict method with some optional fields), e.g., following a set of test conditions in the same way every time to comply with an outside standard - all testing done the same way across ALL project work, e.g., a test matrix for weatherability over time.
Note: strict yields the highest predictive accuracy - ~“Flexible” means measuring the same properties under different conditions from project to project. However, they must be the same within a project, e.g., viscosity required, and the user can select at what condition. However, you still need to test the same way for all formulations within one project.
Note: flexibility yields lower predictive accuracy, but AI can still run and be valuable.
- Specify one appropriate lab ownership from possible options:
- ~R&D
- ~Application
- ~Scale Up
- ~Production
- Have auto-populated created by (the user who created the Test Method) and created date (date when the Test Method was created) fields
- Attach any related documentation (e.g., SOP, ASTM, ISO…)
The Requirements and Procedure section is a place where you can define all related requirements and procedure descriptions in free entry fields.
Figure 4.29. Test method - requirements
In the Tests section, you can select what properties you are measuring by choosing one or more properties from the internal library of all properties that are marked as “Measured in Lab tests.” You will get a separate table for capturing measurements for each selected property.
Figure 4.30. Test method - tests
The columns for each property table are:
- Label - here, you can define how each row will be displayed when the test method is added to the study
- For each condition associated with this property, you will get an additional column to type in the value and, for numerical conditions, to select a unit. For example, the Viscosity property has three associated conditions - Speed, Spindle, and Temperature - which means you’ll have columns for capturing data for all three conditions. On the other hand, pH has 0 conditions, thus 0 additional columns.
Adding a new row:
- You can define a new set of conditions that must be satisfied while measuring selected properties (e.g., Viscosity is measured at 60 rpm, 25C, and 10min).
⚠️ Note: Each property table needs at least one row before the Test Method can be used inside the Study!
4.14. Company
Figure 4.31. Company
In the General Information section, you can define the following:
- Company Name
- External Code - auto-generated by the system, for now, it is empty (the idea is to store a number to enable integration with other software)
- Website
- Relationship - choose several from the list of possible options:
- ~Prospect
- ~Supplier
- ~Manufacturer
- ~Customer
- ~Distributor
- ~Competitor
- Description
- Parent Company - link to another company that is the parent company
Inside the Location List section, you can create as many new locations as needed that will automatically be associated with this company.
Inside the Contacts List section, you can create as many new contacts as needed that will automatically be associated with this company.
Inside the Subsidiaries section, you can create as many new subsidiary companies as needed that will automatically be associated with this company.
🔐 Not all users will be able to add companies in the UI. This can only be done by those with the appropriate tags.
Figure 4.32. Contact
In the General Information section, you can define the following:
- First Name
- Last Name
- Role/Function
- The Company where that person works
- External Code - the code that will be used for integration with other software
- Department - choose one of the possible options:
- ~Sales / Technical Sales
- ~Marketing
- ~Laboratories
- ~Finance / Accounting
- ~Production / QA / QC
- ~Customer Service
- ~Purchasing
- ~Regulatory
- ~Legal
- ~Human Resources
- ~Facilities / Warehouse Staff
- Email
- Phone #1
- Phone #2
- The Location where this person works
- Address, City, and Country pulled from the selected location
🔐 Not all users will be able to add contacts in the UI. This can only be done by those with the appropriate tags.
4.16. Location
Figure 4.33. Location
In the General Information section, you can define the following:
- Location Name
- External Code - the code that will be used for integration with other software
- Company that is located in this location. This non-editable field will automatically fill in when the location is associated with some company record.
- Location type - choose one of the following:
- ~Main Building
- ~Department / Lab
- ~Office / Storage
- Street
- Postal Code
- City
- State
- Country
- Email
- Phone
Inside the Sub-Location section, you can associate as many sub-locations as needed for this location.
🔐 Not all users will be able to add locations in the UI. This can only be done by those with the appropriate tags.
5. DOE
Alchemy DOE functionality is a powerful tool that addresses the situation when there is no data or only very shallow historical data and the system cannot yet run AI. It will help you extend your dataset in the most efficient manner possible (i.e., with the smallest, well-distributed, statistically optimal dataset) so that we can train AI models and run AI.
Importantly, no previous experience with machine learning, data science, or statistics is required. Any chemist or scientist will be able to input their formulating objectives and constraints and will be guided in the most efficient manner to achieve their goals.
🔐 Please discuss how to add this to your system with your CSM or Salesperson.
Figure 5.1. Design Experiments button
At the bottom of the Study Overview record, you can find the Design Experiments button. It is possible to create designed experiments when:
- The AI capability is turned on for a tenant
- The Study Overview is valid
- There is at least one measured targeted property
- There are at least two and a maximum of 20 materials with varied amounts and an unlimited number of materials with a constant amount
- Formulating input is chosen to be in:
- ~weight units, with no formulating rules required
- ~percent units, with the following formulating rules:
- ~~The total for lower bound and constant constraints is less than 100%
- ~~The total for higher bound and constant constraints is more than 100%
Once the button is clicked, the Design Experiments modal will be opened with the following information:
Figure 5.2. Design experiments modal
- ~Screening - usually the first type of design to be employed when there is no historical data (or only very shallow historical data). The screening design aims to “screen” the input variables and determine which ones significantly impact the target properties and which have low or no impact. It will help you extend your dataset most efficiently (i.e., with the smallest, well-distributed, statistically optimal dataset).
- ~Optimal - a type of design that is performed to gain a deeper understanding of a problem space. Because it requires more experiments to be performed, it is normally done if the problem space is small enough initially or if the problem space has been reduced by executing a screening design.
- Learn more link explaining in detail what DOE is and all supported types
- The number of formulations that will be created for you. The system will inform you about the minimum and maximum number of formulations, and it is up to you to choose how many formulations to perform.
5.1. Screening Design
🔐 Please discuss how to add this to your system with your CSM or Salesperson.
The Screening design is usually the first type of design to be employed when there is no historical data (or only very shallow historical data). The screening design aims to “screen” the input variables and determine which ones significantly impact the target properties and which have low or no impact. It will help you extend your dataset most efficiently (i.e., with the smallest, well-distributed, statistically optimal dataset).
Screening Design is intended to identify significant main effects from a list of many potentially varied materials.
- It is automatically proposed for more than five varied materials.
- A minimum number of experiments related to the materials must be tested to identify which input variables are relevant for the given properties.
- Analysis of the main effects is available after all experiments are tested, with the contribution of each material to the tested property and significance according to the Pareto principle (the 80/20 rule).
- After the analysis in the formulation table, users are advised to change constraints for materials in accordance with the contribution of each material to the tested property.
The goals of screening design are to reduce the size of design space through:
- Reducing the number of varied materials - in further experiments only significant materials should be varied while insignificant should be kept constant.
- Narrowing the constraints range.
From the Design experiments modal, when the Screening design is selected as a type and when you click on the “Generate formulations” button, the new Formulating and Testing Workspace will be created - but this action can take some time since Alchemy is potentially creating a lot of new theoretical and actual formulations. While they are being created, this message will be displayed in your Study:
Figure 5.3. Waiting message - screening design
Once the Workspace is created, it will have the following:
- The corresponding number of theoretical formulations are available in the record, as defined in the Design experiments modal. Values inside these theoretical formulations are non-editable since you must create them exactly as described in order to gain valuable insights.
- For each theoretical formulation, an actual formulation will be created as well, for you to write down what are the actual values measured for each material in the formulation.
- Formulations cannot be deleted or added to the workspace
Figure 5.4. Screening design workspaceWaiting message - screening design
Figure 5.5. Screening design workspace - calculations and tests
5.1.1. Analyze Screening Design
After performing the screening design, the effects of each input variable are assessed - it is statistically determined if an ingredient has a significant or no effect on a specific performance characteristic. Based on this information, users should be able to reduce the number of input variables they want to vary, reducing the problem space and the required number of experiments for a more in-depth exploration of the design space for optimization purposes.
You will be able to run the analysis when all actual formulations (samples) have entered values and all test results are entered, the “Analyze screening design” button below the Tests table will become available.
Figure 5.6. Analyze screening design
Clicking this button will create a detailed analysis table to help you better understand the problem space and try to decrease it, if possible, for the optimal or adaptive design. In this table, you can see the following:
- The list of all materials, with their defined constraints
- For each targeted property, how increasing the weight of each material will impact that property:
- ~↑ means that increasing the material weight or weight % will increase the property value
- ~↓ means that increasing the material weight or weight % will decrease the property value
- ~* means that this material has a significant impact on changing the property value
Figure 5.7. Analysis table
Below the Analysis table, a copy of the Material Constraints table from the Study Overview will be displayed, giving you the possibility to reduce the number of varying material constraints (the one with targets defined as “between”). Reducing the number of varying materials is beneficial since you will be able to use different types of designed experiments, and, eventually, become able to get the recommended formulation by Alchemy AI.
After the Analysis was created, at the bottom of the Workspace, you can perform the following actions:
5.2. Optimal Design
🔐 Please discuss how to add this to your system with your CSM or Salesperson.
Optimal design is a type of design that is performed to gain a deeper understanding of a problem space. It is intended to fill the design space with experimental points. Because it requires more experiments to be performed, it is normally done if the problem space is small enough initially or if the problem space has been reduced by executing a screening design.
- It is automatically proposed for five or fewer varied materials, or users can choose it after completing the screening design.
- A higher number of experiments than for screening are needed.
- After all experiments are tested, the performance of predictive models is shown.
The goals of optimal design are to:
- Get the high performance of the predictive models.
- Recommend experiments with optimal values for target properties.
When you click on the “Design Experiment” button in the Study Overview or “Continue design of experiment” in the Formulating and Testing Workspace, if you have fewer than five varying material constraints (or you reduced them to fewer than five), the Optimal design will be the preselected type. The rest of the modal will look the same (as displayed in Figure 5.2. In the DOE section).
Similarly, when creating a Screening design Formulating and Testing Workspace, once you decide to continue with the Optimal design, the new Formulating and Testing Workspace will be created for you. This action can take some time since Alchemy potentially creates many new theoretical and actual formulations. While they are being created, this message will be displayed in your Study:
Figure 5.9. Waiting message - optimal design
Once the Workspace is created, it will have the following:
- The corresponding number of theoretical formulations, as defined in the Design experiments modal. These formulations are non-editable since you must create them exactly as described in order to gain valuable knowledge.
- For each theoretical formulation, an actual formulation will be created as well, for you to write down what are the actual values added to the formulation.
- Formulations cannot be deleted or added to the workspace
Figure 5.10. Optimal design workspace - formulations
Figure 5.11. Optimal design workspace - calculations and tests
6. Appendix 1 - Units Library
The table displays all system supported auto-conversions between units of the same type.
- g/mL
- g/cL
- g/dL
- g/L
- g/m³
- g/cm³
- kg/mL
- kg/cL
- kg/dL
- kg/L
- kg/m³
- lb/gal
- lb/pt
- lb/qt
- oz/gal
- oz/pt
- oz/qt
- pS/cm
- nS/cm
- µs/cs
- mS/cm
- dS/cm
- S/cm
- pS/m
- nS/m
- µS/m
- mS/m
- dS/m
- S/m
- S/in
- S/ft
- W/m⋅k
- kW/m⋅k
- W/cm⋅°C
- cal/s⋅m⋅°C
- cal/s⋅cm⋅°
- C
- kcal/h⋅m⋅°C
- BTU/h⋅ft⋅°F
- BTU⋅in/h⋅ft²⋅°F
- mol/mm³
- mol/cm³
- mol/dm³
- mol/m³
- mol/mL
- mol/cL
- mol/dL
- mm³/s
- mm³/min
- cm³/s
- cm³/min
- dm³/s
- dm³/min
- m³/s
- m³/min
- m³/h
- µL/s
- µL/min
- mL/s
- mL/min
- cL/s
- cL/min
- dL/s
- dL/min
- L/s
- L/min
- L/h
Appendix 2 - Data Retention and Extraction
In both our user manual and API documentation, you'll find comprehensive instructions on how to use our API for downloading your data. Our API is designed to give you access to all your personal data that we have stored, encompassing both the information you have provided and the data generated during your use of our services. By following these guidelines, you'll be able to effectively retrieve your information during or at the end of your relationship with Alchemy.
Additionally, it's important to note that when you decide to end your association with Alchemy Cloud, we ensure that all of your data is thoroughly deleted from our systems. This step is crucial in making certain that Alchemy Cloud retains no access to your data once your service has concluded.