Using MassWorks sClips, collaborative research was able to further improve formula ID by the use of spectral accuracy and thus help achieve unique formula determination
Cerno Bioscience, in co-operation with Vladimir Tolstikov at the Genome Center, UC Davis, has demonstrated that the recently launched MassWorks sClips (self calibrated line-shape isotope profile search) capability significantly improves formula ID on high end FT-ICR MS systems.
By using Cerno's patented calibration techniques, users of high mass accuracy (HMA) instruments can now dramatically improve the results of formula identification and easily obtain higher quality, reproducible data through accurate line-shape calibration.
MassWorks is an easy-to-use post acquisition software system using Cerno's patented MS Integrity calibration technology to work directly with data from a wide range of mass spectrometers.
Formula ID normally requires accurate mass measurements typically provided by high resolution time-of-flight (Tof), Orbitrap or FT-ICR instrumentation.
With its resolving power reaching 1,000,000:1, an FT-ICR instrument is capable of sub-ppm mass accuracy, a level considered sufficient by most high end users.
However, where true unknown formula ID is required in applications such as natural product or metabolomics research, even such impressive levels of mass accuracy could lead to many possible formulas, especially at masses of 400Da or above.
"How to go beyond mass accuracy and determine the correct formula among the many possible candidates becomes a problem crying out for a solution", remarked Vladimir Tolstikov, director of the metabolomic core facility at UC Davis, and a long time user of Thermo Scientific FT-ICR MS.
Cerno's sClips technology, when applied to FT-ICR MS data, corrects the instrument line-shape and enables exact isotope modeling when comparing the MS response of an unknown ion against theoretically calculated responses for all possible candidate formulas.
This allows spectral differences as small as 0.1% to be measured which enables highly confident formula ID.
One of the benefits of the approach is that it requires no known calibration ions, and instead utilizes the fully resolved monoisotopic peak of the unknown ion itself for the sClips line-shape calibration.
Don Kuehl, VP of product development and marketing for Cerno Bioscience, comments: "This exciting new development further demonstrates the unique advantage of our line-shape calibration technology and the added power of spectral accuracy beyond mass accuracy.
"The new MassWorks software allows us to serve a broad range of MS markets, from the low end single quadrupole LC and GC/MS all the way up to the high end FT-ICR MS."
