Agilent Technologies has expanded applications and features of the Agilent MassHunter Workstation data processing software, enabling customers to save more time and obtain even more refined results
"The expanded system support means that customers using the Agilent 6210 time-of-flight mass spectrometer, or TOf-MS, can now obtain the same cost, time and accuracy benefits currently enjoyed by users of Agilent triple quadrupole and quadrupole-Tof mass spectrometers," said Agilent senior scientist Frank Kuhlmann, who led the team that developed MassHunter.
Launched one year ago for use with the Agilent 6410 triple quadrupole liquid chromatography MS (LC/MS) and 6510 quadrupole-TOf (Q-TOf) MS systems, the MassHunter Workstation software employs unique, intelligent algorithms to reduce time-consuming and error-prone manual analysis by automatically identifying all the detectable compounds or molecular features in accurate mass LC/MS and LC/MS/MS data, even when analysing very complex mixtures.
Key among these algorithms are the molecular feature extractor and empirical formula generation algorithms, both of which are enhanced as part of this expansion.
Molecular feature extractor is a data mining tool that generates a list of molecular features with retention time, neutral mass and abundance.
All of the related ions of a molecular feature (isotopes, charge states, adducts and multimers) are grouped together, and areas of noise are removed.
The second-generation of this algorithm allows users to find more molecular features at lower intensity, with significantly improved speed.
Through a unique scoring algorithm, the empirical formula generator now uses accurate mass information not only from the MS domain but also from MS/MS fragment ions and neutral losses.
This further decreases the number of potential molecular formulas generated for an unknown compound.
The molecular feature lists can be imported into the Agilent GeneSpring MS bioinformatics software, which allows comparisons between two or more sample groups using a variety of sophisticated statistical analysis and visualisation tools.
This profiling software is widely used across research, pharmaceutical and chemical analysis labs to detect differences across samples quickly and accurately.
Biomarker discovery, impurity analysis, food safety and environmental testing are among the key applications.
The Agilent MassHunter Workstation software provides compound-centric data mining and data navigation tools, allowing researchers to automatically extract and organise compound-specific spectral and chromatographic information from complex LC/MS(/MS) data files.
