ACD/SpecManager

ACD/Labs Software: Supporting Spectrometrists, Chromatographers, and Analytical Scientists

Enable organizations and scientists to perform more with less. From single-copy to global deployments of software, ACD/Labs presents a wide array of capabilities that can deliver significant return on investment and productivity gains for your spectrometrists and analytical chemists.

The generation, manipulation, and management of analytical data is by nature a complex process, which commonly requires multiple laboratories, highly skilled staff, and many different hardware and software platforms. In view of these often disjointed but interlinked requirements, analytical data management is not a trivial matter, especially considering the number of complementary techniques that are often used in concert to achieve a successful solution to an analytical problem.

Consider how the following issues are being solved today within your organization. How do you reduce:

• The time and costs to complete structural elucidations and verifications?
• The time and costs to extract data of interest from complex samples and datasets?
• The time and costs to find related information within paper-based note books?
• The cost of sample rework because it is easier and quicker to re-acquire data than it is to find the information within the organization?
• The manufacturing cost of using a wrong starting reagent because verification of starting materials cannot be done or takes too long?
• The costs of miscommunications or legacy knowledge losses?
• The time and energy that your spectrometrists have to expend in managing analytical data, structures, and their understanding of the data in a facile manner?
• The confusion and inefficiencies managing evolving structural information from partial to finalized structure, in a way that clearly links sample, structure, and different types of analytical data?

In almost all organizations that have been interviewed by ACD/Labs representatives over the years, one or more of the above challenges and others have been stated as barriers to organizational productivity and success in the process of analytical data handling and management. ACD/Labs have dedicated hundreds of thousands of hours into understanding the needs of analytical data handling and management, resulting in the creation of software capabilities that can enable your spectrometrists to operate more effectively. The tools can fast track a chemist's ability to extract, elucidate, verify, and report analytical information and provide rapid access to stored data via data mining and search capabilities. Collectively these capabilities reduce the time to decision, thus improving productivity and reducing overall organizations costs. These tools have been deployed by large numbers of organizations across many disciplines bringing a high return on investment when used as part of a natural laboratory workflow.

ACD/Labs offers integrated processing and data management software for spectroscopic, chromatographic, and other forms of analytical data analysis that readily captures, organizes, retrieves, and shares spectra, chromatograms, analytical curves, and chemical structures in an integrated and comprehensive manner. There is virtue in having an all-in-one spectral data management system.

ACD/SpecManager software encompasses a number of technique-specific modules for analytical data processing, including a report editor and a databasing component for storage and retrieval of disparate forms of analytical information. All modules are designed by teams of experts in their disciplines and are seamlessly brought together into a single master interface that automatically provides appropriate technique-specific expert tools according to the context of the selected data. The databasing module lets users conveniently browse and mine the database content using a variety of search criteria, allows viewing of several analytical results and associated chemical structure information in a single interface, and reporting of the data retrieved through structural, spectral, or textual queries.

A partial list of supported techniques includes 1D and 2D NMR, HPLC, LC/DAD, Gas Chromatography, GC/IR, Mass Spectrometry, LC/MS, Infrared, Raman, UV-Vis-NIR, X-Ray Powder Diffraction, DSC, TGA, a number of hyphenated data forms, and others.

In addition to desktop data processing and management, ACD/Labs support enterprise level deployment of databases that are accessible to all designated users throughout the company, regardless of their geographic location. ACD/SpecManager Enterprise utilizes the Oracle™ database platform to amplify the benefits offered by the desktop products through the global integration of analytical results and chemical structural information. ACD/Web Librarian offers viewing of the content of either SpecManager or Oracle databases through a web client browser interface. Analytical data incorporated into a database can therefore be accessed via a Web page for the entire organization to browse, review, utilize, and report. Such an approach enables collaborative science between disparate teams at the highest level.

The processing and databasing modules discussed represent the ACD/SpecManager product portfolio. A number of additional software tools integrated to ACD/SpecManager provide additional value to assist in the identification of unknowns. Specifically, both NMR and MS prediction software, spectral libraries, and expert tools for structure elucidation make the ACD/Labs suite of tools unique in its breadth of capability.

In summary, convert spectra and structures to a single ACD/SpecManager database, and just watch the efficiency of your lab increase.