Post-acquisition software improves mass spectral measurements and will determine elemental composition with ion trap at unit mass resolution without need for high cost instrument or skilled operators
A new publication from Cerno Bioscience reveals that its award-winning MassWorks, an easy-to-use post-acquisition software package that utilises Cerno's patented MSIntegrity technology to dramatically improve mass spectral measurements, will determine elemental composition with an ion trap at unit mass resolution without the need for a high cost instrument or highly skilled operators.
The paper entitled 'Determination of elemental composition with an ion trap at unit mass resolution', demonstrates that while high mass accuracy is important for elemental composition determination, proper peak shape calibration can allow accurate isotope profile matching that can lead to dramatically more accurate results.
The paper illustrates this using LC/MS of verapamil metabolites from rat microsomal incubation.
Two major components of verapamil and its demethylated metabolite were observed using this analysis; the molecular ion and its sodium adducts were found at m/z455 and 477 respectively, while the demethylated metabolite found at 441 was also detected with its sodium adduct at m/z of 463.
The external calibration created from the calibration mixture was then applied to the raw profile mode spectra.
MassWorks MSintegrity algorithm not only improves the mass accuracy, although this alone does not provide sufficient specificity to effectively determine an unknown molecule even at very high mass accuracy of 1ppm; most importantly it corrects the profile mode spectra to a mathematically defined peak shape.
This new approach delivers superior search performance, even when the mass error for unknown molecules is as much as 100ppm, a level of mass accuracy unsuitable for elemental composition determination through conventional approaches.
Cerno has also demonstrated the ability to obtain even higher mass accuracy on quadrupole systems to further improve selectivity.
This approach is an important discovery and will become a powerful tool in challenging areas such as proteomics, metabolomics, as well as environmental applications that require comprehensive analysis of complex mixtures.
Cerno will be showcasing MassWorks at the 17th International Mass Spectrometry Conference to be held in Prague from August 27-September 1 2006.
MassWorks utilizes Cerno's DirectRead technology to read most instrument data formats directly, eliminating the need for importing or exporting MS data to the clipboard or utilizing intermediate exchange formats.
This saves time, reduces transcription errors, simplifies file management, and saves substantial disk space.
As DirectRead does not alter the original data, it assists compliance with common regulatory requirements such as GLP and 21 CFR Part 11.
