ACD/Labs Increases the Accuracy of Comparison Between Mass Spectra with Enhanced Spectral Subtraction Capabilities

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Advanced Chemistry Development, Inc., (ACD/Labs) is introducing extended features for processing mass spectra in ACD/MS Manager, including a number of spectral subtraction, mirroring, and normalization capabilities that will allow users to compare and contrast mass spectra in an precise, yet flexible manner.

Three main types of quantitative subtraction methods have been added to the ACD/MS Manager processing environment to help ensure more accurate results, including m/z, intensity, and interpolation-based subtraction.

Dr. Mark Bayliss , Director of Analytical Informatics for ACD/Labs, states, “Spectral subtraction techniques have been available for many years in different software platforms. In line with the heterogeneous data types that ACD/MS Manager is compatible with, the necessity for flexible algorithms for subtraction is a must and provides capabilities to suit an extremely wide range of applications for which this functionality may be used. Its application to top down proteomics has been one such example of its usage.”

While previous versions of ACD/MS Manager allowed users to subtract one mass spectrum from another, the new spectral subtraction algorithms introduced in version 8.2 and later provide users with a greater flexibility to select between multiple subtraction methods based on the mass accuracy of their data and the stability of their mass spectrometer. In addition, users may apply a qualitative Boolean subtraction option to remove all common peaks between spectra, or a Single Peak option to remove all major peaks in the mass spectrum.

These enhanced subtraction capabilities were recently used by researchers at the U.S. Food and Drug Administration to quickly and objectively identify potential protein biomarkers between two closely related strains of E.coli . This application (available at ), showed a significant time savings over other manual and computational approaches.

New spectral mirroring and normalization functions in ACD/MS Manager, when used in conjunction with the enhanced subtraction capabilities, make it even easier to find differences between mass spectra. The spectral mirror format displays one mass spectrum as a reflection of another, along the same x-axis, for easy visual comparison, especially in the determination of low intensity spectral differences. Mirrored spectra can then be normalized to the intensity of one selected peak so that viewing small peaks in the spectrum can be achieved swiftly and with ease.

Dr. Bayliss adds, “Spectral Mirroring and normalization capabilities within ACD/MS Manager provide clear and easy to use visualization tools for the detailed assessment of spectra, for example, after a series of spectral subtraction approaches. These additions further complement the tools that are typically used during spectral analysis and spectral elucidation studies using mass spectrometry, bringing value through time saving and flexibility of data analysis.”

ACD/MS Manager is part of ACD/SpecManager, the overall spectroscopic processing and data management system that consolidates structure, spectra, and other analytical data from any technique into a single platform for unified analysis and dissemination throughout the enterprise. This system facilitates the interlinkage of chromatographic and spectral data, providing a consolidated way to store work-in-progress analytical data and compound reference information.

The new features of ACD/MS Manager will be on display at ASMS in San Antonio , TX , at the ACD/Labs' Hospitality Suite in Conference Rm. 3, and at Booth # 2.

About Advanced Chemistry Development

Advanced Chemistry Development, Inc., (ACD/Labs) is a chemistry software company offering solutions that truly integrate chemical structures with analytical chemistry information to produce ChemAnalytics ® . ACD/Labs creates innovative software packages that aid chemical research scientists worldwide with spectroscopic validation of structures, elucidation of unknown substances, chromatographic separation, medicinal chemistry, preformulation of novel drug agents, systematic nomenclature generation, and chemical patenting and publication. Combined, ACD/Labs' solutions create an analytical informatics system that provides dramatic feed-forward effects on the chemical and pharmaceutical research process. Founded in 1993, and headquartered in Toronto, Canada, ACD/Labs employs a team of over 100 dedicated individuals whose continual efforts carry ACD/Labs' innovative technologies into pharmaceutical, biotech, chemical, and materials companies throughout the world. Information about Advanced Chemistry Development and its products can be found at

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