Synthesis and Recipe Optimization - From Research up to the Pilot Plant
In many scientific areas such as combinative chemistry, galenic processing or process-oriented applied engineering usually a large number of experimental runs are required to improve either product quality or quantity, or to optimize the individual process steps leading to a defined intermediate or final product. However, management and optimization of recipes depend on many factors including existing scientists’ knowledge, documentation, and control of production processes, final result evaluation of results and corresponding analyzes. Consequently the whole process most often is largely time-consuming, incomplete or even impossible. With LABS/R a central integration platform for recipe and process optimization is available that provides all features to support scientists in the whole workflow from the initial design of experiment up to the final evaluation, leading to qualified results in less time.
LABS/R can be used stand-alone, or as a function-specific add-on module of LABS/Q LIMS. For statistical experimental design and analysis LABS/R can be optionally combined with dedicated DoE software packages such as Modde or Stavex. In addition, LABS/R can also be combined with OpenLAB ELN.
LABS/R supports the following workflow:
- Planning of experiments
- Description of individual experimental runs
- Support in statistical design of experiments (DoE) based on already available results
- Automated processing of experimental runs
- Automated entry of analytical and process-relevant results
- Support in result evaluation and reporting
LABS/R for structuring of master data and data relations broadely takes into account the guidelines of the NAMUR Working Committee.
Project & Original Recipe
The design of experiment is set up in several steps. In a first step the project is described and may include information of external applications ssuch as research & development databases including chemical structure databases as well. Among others, a project describes the original recipe, the requirements and objectives of the optimization project.
For each project a number of individual tests can be defined. A test describes in detail how to perform the optimization process. Editing the project record is controlled by version control including automatic document distribution.
A test description may include the following information:
- materials / chemicals
- Applied material groups
- Expected products / byproducts
- Basic operations (design steps)
- Methods for inspecting the products
Depending on the type of experiment (chemical synthesis / galenic development / applied material engineering) the system provides all required calculations of the recipe (stoichiometric reactions, amounts of additives, agents or compensation materials).
Based on the test series planned and setup laboratory experiments can be carried out automatically. In addition laboratory experiments can be defined manually on basis of existing master data (materials / groups), basic operations and functions, and analytical instruments and devices available.
With execution of the test control recipes will be automatically generated and transferred to the connected benchtop synthezizers or automates in the lab (e.g. FlexyLab, HEL Chemscan, HP AutoMate, Surveyor, Anachem) or process control systems (e.g. Siemens PCS 7) controlling large-scale production in pilot plants. As soon as test runs are performed process-accompanying result values will be collected at the same time. In addition to completely automated data collection also manual input of measured result values or usage of our App for mobile result entry (e.g. from offline analysis) is possible. Based on the collected result values decisions can then be drawn in a very timely manner, such as the completion of processing of the batch. In order to support the decision process all relevant data (process-relevant results, analytical results for educts and products) can be presented also graphically.
A report is generated and distributed automatically following completion of the test and base don a ditribution list. It includes all details on the progress of the synthesis or production process in a time-dependent manner as well as on inspection of synthesized or produced materials.
LABS/R Recipe Optimization Software includes an open report toll interface that allows users to generate report templates using the individually preferred report tool. Crystal Reports as well as Jasper Reports besides the FreeForms Editor are embedded report tools in the RIMS and can be used to customize templates for reports, certificates and labels delivered with the software package, or to generate new templates.
Reports may be created during all levels and stages of recipe optimization and are specific for:
- A single experiment
- A single test
- A set of test series
- The complete project
It is also possible to transfer reports to other software packages such as scientific research databases.
Reports and evaluations may be also generated in a time-dependent manner and scheduled as defined in the regularly reports module of the recipe optimization system.