Peak integration for LC/MS/MS quantitation

The paper demonstrates how Cerno's award winning MassWorks, an easy-to-use post acquisition software package that utilizes the company's patented MSIntegrity technology to dramatically improve mass spectral measurements, standardizes peak shapes, improves signal-to-noise, deconvolutes overlapped peaks, improves quantitative accuracy and precision, as well as providing automated and parameter-free LC/MS/MS quantitation through a single operation.

Although LC/MS/MS quantitation using multiple reaction monitoring is highly selective, peaks with the same ion transition do occasionally overlap due to the interference from endogenous peak or inadequate separation for chiral compounds.

In addition, low limits of quantitation are always desirable for the quantitation support for clinical trials.

As opposed to hardware approaches, the paper reports novel post acquisition data processing methodologies with a unique calibration algorithm to improve the selectivity and lower quantitation limits when using MassWorks.

The methodologies involved extracting four chiral compounds from human plasma and urine.

LC/MS/MS analysis of the compounds was performed on an AB/Sciex API-4000 tandem mass spectrometer employing turbo-ion spray ionization in the positive ion mode along with multiple reaction monitoring (MRM).

The data processing technology of MassWorks, MSIntegrity, was used for all the peak integration and quantitation calculation.

With no need to set up any peak integration parameters, the integration procedure began by first establishing a peak shape calibration from one chromatogram from within the same run before applying the calibration to the other chromatograms.

The peaks in the calibrated chromatograms were integrated accurately without the usual set of empirical parameters, achieving truly automated peak integration.

Cerno's MassWorks won the Pittcon 2006 Editors' Choice bronze award following its show debut at the Pittsburgh Conference of Analytical Chemistry and Applied Spectroscopy in March 2006.

This prestigious accolade is given to the best new product introduction for its contribution to the advancement of science, as judged by a panel of editors attending the show.

MassWorks utilises 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 doesn't alter the original data, it assists compliance with common regulatory requirements such as GLP and 21 CFR Part 11.