Scan & Score is functionality available in Alchemy which:

• Scans trials according to the defined requirements in the Lab Book Overview and 
• Scores the trials according to the priority and targets of the properties.

Scan and Score has two purposes, to:

1. Rank trials from the highest to the lowest performance related to material constraints and priorities and targets for each property and 
2. Surface the data set to be used in the auto ML module

To enable Scan & Score functionality, project requirements on the Lab Book Overview page need to be defined. Available categories of requirements on the Lab Book Overview page include:

• Calculations or calculated properties are based on materials and their quantities. Examples include calculations such as cost. You then select the priority and fill in the target:
  • Priority:
    • Must Have
    • Nice to Have
    • No target, rate only
  • Targets:
    • Exact
    • Lower than
    • Higher than
    • Between
• Tests or measured properties can also be set. 
  • Measured properties - results that have been measured in the laboratory. Examples include viscosity at different temperatures or hardness at different days:
    • Priority:
      • Must Have
      • Nice to Have
      • No target, rate only
    • Targets:
      • Exact
      • Lower than
      • Higher than
      • Between
  • Calculated properties - based on other measured properties. Examples include water pickup % at different times intervals:
    • Priority:
      • Must Have
      • Nice to Have
      • No target, rate only
    • Targets:
      • Exact
      • Lower than
      • Higher than
      • Between
• Material Constraints are theoretical constraints for each material that is used in trial. Examples include are any generic materials like Water or TiO2 or proprietary materials that can be used as ingredients in trials:
  • Between or 
  • Constant

After the requirements on the Lab Book Overview page have been entered, the SCAN & SCORE button can be clicked from the following records:

• Lab Book Overview - scans all trials according to requirements from different processes 
• Workspace - scans all trials from the process with a certain Workspace page
• Design of Experiments - scans all trials from the process with a certain Design of Experiments page
  

• Scanning (Figure 3.1) searches for 1:1 match for properties along with their conditions from the Lab Book Overview page with the properties present on the trial level. This means that:
  • If on the trial level properties along with all their conditions meet the requirements as the properties and conditions on the Lab Book Overview page those trials will be surfaced in scan and score. 
  • If at least one condition on the trial level doesn’t match with the conditions on the Lab Book Overview page those trials will not be surfaced for scan and score.
• Trials from the previous step are further filtered based on material constraints. Trials that will be surfaced for scoring based on material constraints on the Lab Book Overview page:
  • If all materials have constraints from lower value > 0 to higher value > 0:
    • Trials that contain all materials from the Lab Book Overview and
    • Trials that have all materials from Lab Book Overview plus some other materials as long as for other materials the entered value is 0 or the field for the amount is empty
  • If one or more materials have between constraint from a lower value = 0 to a higher value > 0:
    • Trials which contain all materials from the Lab Book Overview page
    • Trials that have all materials from the Lab Book Overview page plus some other materials as long as other materials have values for amount 0 or empty field  
    • Trials that have all materials from the Lab Book Overview page with constraints between value > 0 to value > 0 and without materials with constraints between 0 to value > 0.
      

From Figure 3.1 it can be seen that scanning will surface the following trials for scoring:

• Trial 1 - full match:
  • All properties and material constraints are an exact match compared to the requirements on the Lab Book Overview page
• Trial 2 - partial match:
  • Exact match:
    • Calculated property I
    • Calculated property II
    • Measured property I
    • Material I and
    • Materials II
  •  Partial match:
    • Measured property II - condition II has a different value compared to the requirements on the Lab Book Overview page
• Trial 3 - partial match:
  • Exact match:
    • Calculated property I
    • Calculated property II
    • Measured property I
    • Material I 
    • Material II and
    • Material III
  • Missing:
    • Measured property II
• Trial 5 - full match
  • It has materials IV but its value is 0
  • It does not have material III but by requirements on the Lab Book Overview page its value can be 0

Scanning will not surface the following trials for scoring:

• Trial 4 - it does not match, neither the calculations nor the tests nor the materials
• Trial 6 - it has material IV with a value > 0, and that material is not in the requirements on the Lab Book Overview page

Trials that have partial matches (at least one property along with its conditions is not an exact match) are surfaced and scored because they have at least one exact match for property along with its conditions. 

When the trials are scanned (filtered), every trial is assigned with the score based on on priority and how far the values of trials properties and materials are from the targets defined on the Lab Book Overview page. When the property is missing on a trial level, either the property is not present in trial or condition is different, the system assigns missing values and gives them a higher score. 

Trials are ranked from the lowest scores (best performing trials) to the highest scores (worst performing trials).