Cerno Bioscience last week unveiled a new software product. The company claims the software can improve the mass accuracy of mass spectrometers by using special algorithms to better calibrate mass spec data after it has been acquired.
"In mass spec, you know in theory what the exact molecular weight of a compound [is]," explained Donald Kuehl, vice president of marketing and product development for Cerno, who spoke with ProteoMonitor at the Pittcon conference in Orlando, Fla., last week, where the software was unveiled. "You know exactly where a peak should be, and what shape it should be."
In practice, however, peaks are usually not exactly where they should be according to theory, and they are often asymmetrical and irregular in shape, Kuehl said.
Cerno's new software, called MassWorks, uses a patented technology called MSIntegrity to calibrate mass spec data by adjusting known peaks so that they match up with theoretical data. The MSIntegrity calibration technology is more accurate than conventional calibration techniques, which use inexact averaging methods to calculate the position and center of a peak, Kuehl said.
According to Kuehl, MSIntegrity calibration can improve mass accuracy by up to 100 times for unit mass resolution mass specs, including ion traps, single quads, and triple quads.
"We allow spectrometrists on a routine basis to obtain high mass accuracy of up to 5 ppm on workhorse mass spectrometers. They can have higher confidence [in their data] on a day-to-day basis."
"We allow spectrometrists on a routine basis to obtain high mass accuracy of up to 5 ppm on workhorse mass spectrometers," said Kuehl. "They can have higher confidence [in their data] on a day-to-day basis."
With higher-end instruments, such as a Q-TOF or Fourier transform mass spec, which have mass accuracies of 5 ppm or better without special calibration, the MassWorks software can improve mass accuracy by three times or greater, Kuehl added.
While Cerno's MassWorks software is not intended to replace higher mass accuracy instruments, it does allow scientists to get more information sooner by allowing high mass accuracy on routine instruments, Kuehl said.
"If there's a question or a problem, they can deduce [the correct identity of the molecule] from a low-resolution instrument without having to re-measure the mass spec data on a high-resolution instrument," said Kuehl. "Still, it doesn't replace those [high resolution] machines, because there's always a need for higher resolution. The narrower you make the peak, the better off you are."
The MassWorks software, which is scheduled to ship in early June, will cost about $15,000, Kuehl said. That may sound expensive, but it is "very much in line" with special application packages, and it is cheap compared to the amount of money it would take to upgrade from a lower resolution mass spec to a higher resolution one, he added.
In addition to being expensive, higher resolution instruments are also typically more difficult to run, Kuehl noted.
"The more expensive, high-end instruments take a more sophisticated operator to run them … and a typical lab can't afford to have a lot of them," he said.
Based in Monmouth Junction, NJ, Cerno Bioscience was founded about three years ago by Yongdong Wang, who formerly directed the Science and Technology group for PerkinElmer.
Current instruments are "spitting out data at a far greater rate than it can be handled," Wang told ProteoMonitor's sister publication BioInform earlier this month. "So what happens is that a lot of data reduction has been squeezed into the instrument hardware systems, and what the user gets is heavily processed and compressed data, which is heavily biased and contains a lot of errors because of improper processing."
Wang and his colleagues worked on developing the MSIntegrity technology for about two years before coming up with the MassWorks software package, Kuehl said.
"We verified our hypothesis early on that if you handle the raw data properly, without losing a lot of information in the process, even conventional systems, such as a single quad, which costs maybe $100,000, or a triple quad, which costs somewhere between $200,000 and $300,000, at conventional resolution can achieve high mass accuracy accurately enough to identify compounds," Wang told BioInform.
For the past nine months, Cerno has partnered with biopharmaceutical companies and biotechnology companies to validate the software, Kuehl said.
Most of the software testers have used MassWorks to identify small molecules, said Ming Gu, Cerno's vice president of research. However, the company plans on getting the software out to proteomics researchers in the near future to see if it improves the identification of peptides and proteins.
"Certainly, proteomics is high on our list," said Gu.
Mike Lee, president of Milestone Development Services, a consulting firm that specializes in LC/MS and other analytical systems for the pharmaceutical industry, said that Cerno faces competition from some other third-party vendors, including ACD/Labs and Bio-Rad, which provide post-acquisition software to improve mass accuracy, as well as from the major mass spec vendors themselves, which provide similar software with their instruments.
Wang acknowledged that Cerno is not alone in the market, but said that MassWorks offers better performance than competing packages.
"I think one thing that separates us from the vendor systems as well as the other third-party systems is that this is not just another data system. This is a data system that incorporates a unique, patented technology that can dramatically improve the performance of mass spectrometry," said Wang.
Cerno has published several papers on its methods in a number of peer-reviewd journals over the last three years, most recently in the March 15 issue of Rapid Communications in Mass Spectrometry.