Software Uses MSn Data to Determine the Formula for Unknown Components

May 9, 2007

Answering researchers' need for improved accuracy and speed in the identification of unknown components, Shimadzu Corporation has developed a system featuring its LCMS-IT-TOF mass spectrometer.

Using information-rich MSn data, the Formula Predictor software takes advantage of multiple levels of fragmentation, isotope pattern verification and unique fragment-ion filtering techniques to accurately determine the correct formula for unknown components.

Traditional approaches for deducing empirical formulae from mass spec data often depend on high mass accuracy, which carries a correspondingly high cost, and considerable time input from the user to eliminate low-probability structures. Shimadzu's new system reduces or eliminates this need for tedious, manual processing of target candidates. In many cases, the software can reduce the collection of target compounds from a high number of possible candidates to predicting the most likely empirical formula with just a simple mouse click.

The first LCMS system to fully utilize the information-rich content of MSn data in formulae prediction, Shimadzu's LCMS-IT-TOF addresses the needs of biomarker discovery, trace-amount impurity identification, and natural products research.

Features of the LCMS-IT-TOF include:

  • High mass accuracy MSn analysis. The high level of accuracy helps scientists process their data with greater confidence by performing accurate database searching and enabling workflows and data interpretation to greater precision.
  • High-sensitivity, full-spectrum TOF analyzer providing low femtomole/picogram detection of multiple components in a single analysis.
  • Constant mass accuracy and mass resolution in all MS modes.
  • Fast data acquisition, up to 10 spectra per second, for efficient peak detection and compatibility with ultrafast HPLC separations.