ACD/Labs Launches New LC/MS Software for Automated Molecular Weight Identification

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Can software identify all of the molecular ions in an LC/MS dataset? Advanced Chemistry Development, Inc. (ACD/Labs) introduces ACD/IntelliXtract™, the first commercially-available LC/MS software package for automated molecular weight determination, component extraction, and sample comparison.

Advanced Chemistry Development, Inc. (ACD/Labs) introduces ACD/IntelliXtractTM, an innovative new LC/MS software package for automated molecular weight identification and LC/MS data interpretation.

As LC/MS instrumentation has improved, the analysis bottleneck has shifted from sample acquisition to data analysis and interpretation. ACD/Labs’ IntelliXtract eases the data analysis burden by combining existing ultra-sensitive peak extraction and noise reduction technology with a unique algorithm for automatic component identification and spectrum interpretation. IntelliXtract may also be used for comparison of samples.

Mark Bayliss, Director of Analytical Informatics for ACD/Labs, states: “This project is the result of more than two years of development, challenging every aspect of our thinking, capabilities, and knowledge, producing a product that has more than exceeded our original expectations. Our software development collaborators working in the chemical and pharmaceutical industries have reported a reduction of interpretation times from days (or weeks), to minutes (or days), even for complex samples containing many trace compounds.”

ACD/IntelliXtract is the first commercially-available LC/MS software package that closely mimics the approach an expert mass spectrometrist would use for manual data analysis. This means that all the information that an expert uses to interpret a spectrum, such as 12C/13C ratios, ion adducts, multimers, isotopes, neutral losses, and fragment ions are considered by the software, providing accurate molecular weight identification in a fraction of the time of manual data review.

Designed for speed, reliability, and ease-of-use, ACD/IntelliXtract uses an exclusive self-optimizing algorithm, which means that analysts do not have to worry about overlooking a key compound because of incorrect software parameters. Bayliss adds: “Oftentimes, the hurdle to the adoption of new software technologies is the steep learning curve associated with optimizing input parameters. Therefore, IntelliXtract was built to perform complex analysis procedures with a minimum of user optimization.”

ACD/IntelliXtract can be used to complement manual interpretation of data, or for automated data analysis in high-throughput laboratories. IntelliXtract can also be used for sample comparison, which is useful for metabolism studies, impurity and degradant analysis, patent protection, and other areas.

ACD/IntelliXtract builds on ACD/Labs’ years of expertise in software for multi-technique spectral analysis, and complements our existing range of mass spectrometry products. ACD/IntelliXtract works with file formats from all major instrument makes and models, so users aren’t limited to a specific file format or instrument type.

For more information about ACD/IntelliXtract, please visit ACD/Labs at PITTCON® 2006, Booth #2340. Alternately, visit

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 is available at

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