ACD/Labs Analytical Automation Suite

Building on our 12 years of expertise in chemically-aware analytical interpretation software, and custom projects completed for our users, ACD/Labs has developed a modular Suite of Analytical Software tools. This Suite facilitates automated processing and interpretation of spectral and chromatographic data with minimal human involvement and delivers the results to decision-makers for further evaluation.

ACD/Labs Analytical Automation Suite helps:

• Standardize and automate processing, chemically intelligent data interpretation, reporting, and storage of spectral and chromatographic results from multiple analytical techniques and numerous vendors
   
• Enable high-throughput qualitative analysis and evaluation of the results that encompass the relationship between the molecular structure and corresponding spectral or chromatographic behavior
   
• Integrate the results into your decision-making: automatically connect to archive, LIMS, or ELN; or deploy separately for chemically- and spectrally-enabled data search and visualization, including Web browser-based dissemination
   
• Track workflow and sample submission for analytical laboratories

The modular nature of the Suite helped us deploy it in a variety of chemical and pharmaceutical environments, addressing a number of challenges. Please review the examples of its implementation below:

Enable high-throughput qualitative analysis of Spectral and Chromatographic data

Automated structure verification by NMR	Purity assessment by LC/MS	Method selection in HT chromatography
Using 1D and 2D NMR spectra and their corresponding proposed chemical structures, it became possible to unambiguously confirm structure-spectrum match for 75–90% of the samples, leaving the remaining for manual evaluation by the user. This results in extensive time savings when compared to standard spectral evaluation processes.	Before screening compound libraries, make sure you have the compounds you think you have. Advanced LC/MS deconvolution algorithms use all available chromatographic and MS information to automatically reduce the number of false positive compound identifications by LC/MS, and help identify impurities.	Automatic method selection was shown to increase throughput of chiral sample purification in support of medicinal chemistry groups. Diverse instrument data was automatically combined with chemical structures and metadata, generating a knowledgebase of thousands of separations per month. The process has since been used in laboratories doing achiral purity control. Select, don't screen, to find the right method.

Integrate the results into your decision-making

Review the results in a dashboard-type view to facilitate decision-making in preformulation, formulation and solid state characterization.	Search analytical results by spectral parameters and chemical structures in a browser-based interface to gain remote instantaneous access to analytical results. Establish a link to, or imbed these capabilities into, your application via web services.	Design Analytical and Sample management workflow, collect the results, and make them accessible to users across the organization.

List of available modules:

Analytical and Chromatographic Data Processing and Management:

ACD/SpecManager family of products integrates multiple types of data, including hyphenated data sets, all in one analytical data system. Click the appropriate links below to read more about module-specific capabilities that add structure-enabled chemical intelligence to the interpretation of the results:

ACD/SpecManager Enterprise uses the Oracle database platform to amplify all the functionality and benefits offered by the ACD/SpecManager desktop products.
Chemical structure and reaction databases linked with metadata, reports, and images are made accessible to the whole organization through ACD/ChemFolder Enterprise.
Created reports and databases can be explored through the ACD/Web Librarian client browser interface. Web Services integration is also available.
Users can automate analytical data handling across the enterprise with ACD/Automation Server.
With ACD/Workflow Manager, custom workflows can be created, designed, and managed at an enterprise level in a way that brings sample management systems together with analytical data management.

Please contact us by phone, or e-mail adms@acdlabs.com to discuss the particular challenge you have in mind, and our Professional Services group will help you find or customize the suitable solution.