Customized Workflows for Increased Efficiency
ACD/Labs offers a variety of options to automate the routine tasks of laboratories, either directly with our software, or by integrating our products with external
systems for even greater flexibility.
Most processes performed by our products can be automated—whether through macros, scripts, or customization by our professional services team. Automate part
or all of your analytical workflow, structure naming or creating structures from systematic names, physicochemical and ADME/Tox property predictions, and databasing and
reporting actions—or bring any of these features together in unique and customizable ways.
Our software helps remove the tedium of repetitive tasks and provides value by running advanced analysis in the background—reducing the potential for human
errors while providing fully standardized analysis, processing, and reporting.
Create Fully-automated Processes
across your organization
ACD/Labs software is often placed into a department or organization within a well-defined workflow. With our software, these processes can be automated to
standardize procedures, provide consistency, improve efficiency, and minimize human intervention. For example, we can
automate processing and databasing of data from a cluster of analytical instruments,
provide automated purity analysis by LC/UV/MS, or
automated structure verification by NMR.
The flow of analytical knowledge between instruments, databases, and people can also be coordinated into an automated system for data collection, storage,
and reporting. Analytical chemistry data can be analyzed through pre-defined processing tasks using our industry-leading algorithms, and single or multiple
structures attached, all in completely automated fashion. Additionally, systematic names, predicted molecular physical properties, and predicted spectra can be
generated automatically from structures associated with the data.
Visualize your Quality Assurance/Quality Control Steps
During a routine QA/QC workflow, analytical information is often compared against the product's reference spectra. With scripting, this process can be
automated—by querying a sample code, all relevant data can be read from the database. The queried and reference spectra can be automatically presented
together or overlaid, for easy comparison between the two samples.
Manage Complex Workflows
For projects involving sample submission and tracking, ACD/Labs software can be used to organize the different components of complex workflows. Create forms
for users to document sample information, define alerts and notifications for managers during the workflow processes, and set automatic reporting options. Through
scripting, other programs can gather sample status updates, based on the current notifications and the original sample information, which can be set to run at
routine points or intervals.
Import and Combine Data from Multiple or External Sources
Maintaining database integrity and avoiding duplication is paramount when combining data from different experimental techniques for the same sample. Through a
script-driven process, our software can scour the existing database for any common sample identifiers, only creating new records if no match is found; otherwise,
the original record is appended (not overwritten).
External workflow systems can use the ACD/Labs Spectrus API in order to create records in ACD/Labs databases. Alternatively, scripting inside the ACD/Labs
software can query the external system for all analytical data related to a sample code, and a new database entry can be created with the returned data. After
data has been imported into the ACD/Labs system, it may be further processed with our software—for example, automatically creating a comprehensive project
(containing all relevant spectra from the database entry) in a Spectrus Workbook.
Add Predictions and Chemical Names to Database Records
Our industry-leading PhysChem, ADME, and Toxicity predictions are all available with batch functionality, saving time when performing predictions for large
numbers of compounds. Simply select a database file and the software automatically appends the existing database records. Conversely, when viewing a database record,
you can automatically populate it with predicted PhysChem or ADMET values and/or IUPAC names through an included macro-driven process.
These are just some examples of the automation customizations possible with ACD/Labs software.
Macros have long been a key component of our software, and are dedicated to grouping sequential sets of processing commands. With macros you can quickly and easily
remove multiple mouse-clicks in your routine tasks. Users are often able to create automated workflows through macros alone.
Scripting is also available free of charge to customers directly through our software. Scripting is a convenient way to simplify complex tasks, or to bring the
functionality of our various programs together in ways not directly possible in the programs themselves.
Scripting can carry out custom automation of workflows (semi-automatic) and is available in the majority of our software, from enterprise- and server-level, to
individual desktop products. We offer training to help you to develop scripts yourself, or can provide scripting as a service.
With scripts in ACD/Labs software, you can:
- Process, analyze, and report on data
- Integrate with external systems to read structures, spectra, and metadata and provide back the same, plus images and reports
- Store analysis results in ACD/Labs' databases or external ones with an appropriate standard API
- Standardize routine processing to increase efficiency and decrease variation and errors
- Create customized data input forms and workflows that include intelligent handling of analytical data and chemical structures
...and much, much more.
Complete Customization
Our professional services team is a highly skilled group of professionals that can customize our software to fit your organization's needs. The team consists of
scientists, IT specialists, and software developers who work with you to craft the solution that fits your laboratory and workflow. Our team has the experience to
create custom solutions that answer your needs for handling analytical chemistry data. They help you define your requirements, decide on a specification for the
solution, craft the solution using the ACD/Labs scripting tools and external packages as needed, and then work with you on implementation in your environment.
