Overview
A Data Model represents the way data is structured in a set of data or a database, such as in Lab Booster’s data ocean.
The data model defines how the data ocean is connected to:
- The data input i.e. the ELN
- The data output i.e. DataLab the WebApp in which users can access data
Context
As of mid-2023, each market in Lab Booster has its own data model i.e. its own way to structure data.
This means that we are forced to build the connections between ELN/data ocean/DataLab at each new project.
Objective
Our aim is to have a common data model for all markets so that the connections between ELN/data ocean/DataLab are built, once and for all.
This will accelerate delivery of new projects and ensure better performance.
This page is divided two sections
- Entity-Relationship Diagram (ERD), which served as a basis to design the data model
- Data model
Entity-Relationship Diagram (ERD)
Data Models are generally based on a diagram or schema called Entity-Relationship Diagram defining
- Entities i.e. a definable object or concept within a system
- Relationships i.e. how entities are related to one another
Building the ERD is a preliminary step to designing the actual data model to ensure that all required entities and relationships are accurately defined and represented.
This section is split in two parts
- Entity-Relationship Diagram design
- ERD mapping with R&I workflows
Entity-Relationship Diagram design
Entity dictionary
| Entity | Definition | Example(s) |
|---|---|---|
| Experiment | A recording of actions performed in the lab by an operator at a given date to achieve an objective Actions recorded in an Experiment include
| Emulsion Polymerization experiment Solvent screening experiment |
| Solvay User | A recording of the user that created the Experiment, including Solvay ID and email | |
| User Permissions | A setting determining whether a user has access or not to an Experiment and its contents | |
| Request | ||
| Planning | ||
| Activity | A group of Processes performed in the lab in a specific order. | Chemical synthesis is an Activity that encompasses certain Processes |
| Process | A Process is defined by:
Synonym: step | Within a chemical synthesis Activity, several Processes are carried out in the following order 1. First chemical reaction 2. Treatment by liquid-liquid extraction Purification 3. Second chemical reaction 4. Purification |
| Process Step | ||
| Process End Product | ||
| Ingredient | A chemical product defined by its name and unique ID and recorded in an inventory Ingredient characteristics include date, batch number, supplier, physical state (liquid/solid), density, color... An Ingredient can be:
| |
| Formulation | A combination of chemical products defined by the Ingredients and the Ingredients target proportions Formulation characteristics include total number of chemical products, target concentration, target volume, calculated density... | |
| Formulation Batch | A combination of chemical products defined by the Ingredients, the Ingredients target proportions, its unique ID and date Formulation Batch characteristics include total number of chemical products, actual concentration, total volume, density, container (vessel, jar, bottle)... A Formulation Batch is a Formulation that has been created in the lab | |
| Sample | ||
| Step Sample | ||
| Sample Test Plan | ||
| Test Group | ||
| Test | ||
| Measure | ||
| Conditions | ||
| Results | ||
| Results Series | ||
| Aggregated Results | ||
| Process Ingredient | A product, component, material, sample of formulation batch recorded in chemical inventory used as an input in a Process Synonym: reagent | Ferulic Acid is a Process Ingredient in the Biocinversion Process for Fermentation Activity |
| Process formulation | The Process Ingredients (generic) and their proportion (target) composing a formula that is used in a Process | |
| Process formulation batch | The Process Ingredients (chemical inventory) and their proportion (actual) composing a formula that is prepared in the lab and used in a Process | |
| Process Sample | A Sample taken from the Process End-Product(s) or from the Process while it is ongoing A Process Sample is constrained to one Process or Process End-Product, while several Process Samples can be taken from a Process or a Process End-Product. A Test or several Tests can be performed on it. | Samples taken during the Growth Process of the fermentation Activity |
| Process End-product | The output of a Process, characterized by its name, composition, aspect etc. An End-product is constrained to one Process, while there can be several End-Products for one Process. | Vanillin is an End-Product of the Process Bioconversion of the fermentation Activity |
| Formulation | Formulation ABC = 1,2- Dibromoethane - 89% + Rhodacal 60 - 5% + Rhodasurf L-20 - 6% | |
| Formulation Batch | Formulation ABC Batch xxxx = 1,2- Dibromoethane Batch xxxx Sigma Aldrich - 89.1% + Rhodacal 60 Batch xxxx - 5.2% + Rhodasurf L-20 Batch xxxx- 5.7% | |
| Ingredient | Rhodasurf L-20 Batch SP4D26X01 100% active received 08/06/23 | |
| Sample | A piece of the product/component on which a Test is perfomed The Sample can be taken from:
| Raw material: methanol from Sigma Aldrich Formulation sample: combination of solvent, active ingredient and other additives Synthesized product: latex |
| Test group | A group of Tests performed on the same sample | Characterization tests |
| Test | Observation/analysis of the behavior of a Sample of a component/product when a procedure is carried out in a set of conditions :
It has an SOP (Standard Operating Procedure) | Conductivity test Viscosity test Paint application test |
| Condition | A variable/setting defined by the operator for a Test and affecting its Result | Temperature/pressure at which experiment is carried out Solute concentration |
| Result | The outcome of a Test performed on a Sample in specified Conditions It can be a numerical value, a set of numerical values (i.e. curve) or a non numerical value (i.e. observations) | pH = 8.4 Shear stress vs. Shear rate Pass/Fail |
| Result Serie | A set of Results, obtained for a Test performed the same Conditions, and measured with a time interval between them | Sample aging |
| Measure | A property of the Sample In the context of a Test it can be a Condition and/or a Result | Temperature |
Relationships definition
One Experiment can have;
- One or more Samples;
- One or more Formulations;
A Formulation can have:
- One or more Ingredients;
- One or more Formulation Batches;
A Formulation Batch can have:
- One or more Ingredients;
A Lab Activity can:
- Have one or more Processes;
- One or more Samples;
- Be associated to only one Experiment;
A Sample can:
- only be part of a Formulation Batch;
- have one or more processes associated;
- be part of one or more processes;
A Process can:
- Have/use multiples Samples;
- Be a part of a group of processes used within a Sample;
A Formulation Batch can be associated to one or more Samples;
A Test Group can:
- Only be part of one Sample
- Have one or more Tests
A Test can:
- Only be part of one Test Group
- Have one or more Conditions
- Have one or more Result Series
A Condition can:
- Only be part of one Test;
- Have one or more Measures;
A Result Serie can:
- Only be part of one Test;
- Have one or more Results;
A Result can:
- Only be part of one Result Serie;
- Have one or more Measures
A Measure can be used both as a Condition as well as a Result;
Entity-Relationship Diagram
ERD mapping with R&I workflows (WIP)
Three types of R&I workflows were distinguished
- Formulation workflows
- Synthesis workflows
- Analysis workflows
This was done in order to ensure that the ERD defined accomodates all types of R&I workflows.
The mapping done for different workflows is summarized in the table below.
| GBU/F- R&I | Workflow name | Workflow type | Mapping status | Link to mapping | Documentation - Data capture |
|---|---|---|---|---|---|
| Novecare GBU | Seed Care Formulation | Formulation | Ongoing | Seed Care mapping | ELN template |
| Novecare GBU | Seed Care Request & Results | Formulation | Ongoing | Seed Care mapping | ELN template |
| Battery Platform | Mecanosynthesis | Synthesis | Done | Mecanosynthesis mapping | ELN template |
| Aroma Performance GBU | Fermentation | Synthesis | Done | Fermentation mapping | ELN spreadsheet mockup |
| BioMatTech Platform | Biodegradability | Analysis | Done | Biodegradability mapping | LIMS spreadsheet mockup |
| Specialty Polymers GBU | Analysis | Ongoing | |||
| Specialty Polymers GBU | Synthesis | To do | |||
| Novecare GBU | EP Coatings | Synthesis | To do | ||
| Novecare GBU | Agro | Formulation | To do | ||
| Novecare GBU | Paint Coatings | Formulation | To do | ||
| Corporate R&I | Solvent platform - Solubilization | To do | |||
| Corporate R&I | Analysis | To do | |||
| Green Hydrogen Platform | Conductivity | Analysis | To do |