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

Advanced Chemistry Development, Inc. (ACD/Labs) introduces ACD/IntelliXtract™, 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.