Automation

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.

• Adding Value Through Automation

  These are just some examples of the automation customizations possible with ACD/Labs software.

  • 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.

• Semi-Automated Workflows with Scripting and Macros

  ACD/Labs offers scripting capabilities for:

  • Basic manipulations: find files, create directories, open data files, open text files, open INI files
  • Processing: run macro commands, run macro files, run macro command lists
  • Analysis: some access to verification, IX, ITA, etc.
  • Transformation: save, export, convert
  • Spectrus DB: Open, search, retrieve
  • External databases: Query SQL over ODBC
  • XML: work with documents, populate, open HTTP sessions, GET/POST
  • OLE: instantiate, call methods, utilize

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.