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Advanced Analysis of Complex Mixtures

Competitive Analysis, Reverse Engineering, or Quality Control Software Solutions

ACD/Labs provides comprehensive software solutions uniquely suited to the challenges of analyzing complex mixtures for competitive analysis, reverse engineering, and quality control and concerns. These processes can be quite involved, relying on multiple analytical techniques and comprehensive database searching. With ACD/Labs' multi-technique, vendor neutral analysis software and advanced database storage and searching tools, mixture analysis has never been easier.

Deconvolution of Complex Spectra

Identifying the individual components of complex experimental spectra manually can be a tedious and time-consuming task. With ACD/Labs software, scientists can automate the deconvolution process, increasing efficiency and ensuring that no components are overlooked. Mass spectrometry data is extracted using Component Detection Algorithms (CODA) to identify and assign [M+H]+ or [M-H]- to all chromatographic components. For optical (UV-IR) spectra, use the SIMPLe-to-use Interactive Self-modeling Mixture Analysis (SIMPLISMA) algorithm to extract individual spectral components and concentration profiles without having to resort to chromatographic or physical separation methods. SIMPLISMA is especially useful in identifying batch-to-batch variations of individual components in complex mixtures.

Intelligent Compound Recognition

The heart of mixture analysis is comparing experimental spectra against databases to identify known components. Search major commercial databases, such as the Coblentz IR Database, Elsevier, FDM, S.T. Japan IR and Raman databases, Aldrich NMR Library, Specs NMR Database, and many Wiley MS Libraries directly through ACD/Labs software.

Whether a commercial database, or an internally-built store of knowledge, ACD/Labs software simplifies the searching process. Scrutinize records for individual spectral peaks, or highlight specific spectral regions to search a database for peaks that only occur in that area. Directly compare between queried and hit spectra for easy identification of components. Furthermore, the searching, identification, and reporting of known compounds in mass spectra can be completely automated for truly intelligent compound recognition.

ACD/Labs software also allows all new data to be stored in a fully searchable format, along with all interpretation information, making it easier to identify when a particular situation has been previously analyzed. All databased spectra are still fully accessible for re-analysis if needed. Commercial ingredients are often themselves mixtures; if reference spectra of these ingredients are databased it becomes possible to identify mixtures within mixtures.

Resolve Unknown Structures

When unique components are unidentifiable through spectral searches, seamlessly switch to characterizing or elucidating the structure in question. Automate the routine processing steps, and gain insight on structural assignments with color-coded previews of the assignment quality between structure and spectra. Identify parts of a compound by sub-structure database searching. For the truly tough problems, ACD/Labs also offers the industry's most powerful and widely peer-reviewed computer-assisted structure elucidation solution.