Mass Spec Delight

By Staff Reporter

- Last updated on GMT

MassWorks sCLIPS (self Calibrated Line-Shape Isotope Profile
Search), a new software tool for the mass spectrometrist to allow
molecular formula determination from accurate mass determinations,
was launched at Pittcon by Cerno Biosciences.

The post data acquisition software system uses accurate line shape calibration to obtain higher quality reproducible data. In effect the system corrects the instrument mass spectrum line shape and allows exact isotope modeling to compare the MS of an unknown molecular ion against theoretically calculated molecular ions from possible candidates. This software has application in natural product, pharmaceutical and environmental research for the identification of ions above 400Da; the system requires no calibration ions and instead uses the fully resolved monoisotopic peak of the unknown ion for the line shape calibration. A single peak obtained from mass spectral data will consist of a number of lines giving a narrow bell-shaped peak which consists of a number of ions which all contain different numbers of naturally occurring isotopes in their structure thus giving slight differences in weight but at the same time giving an immense amount of data about the molecule's structure (four figure masses can give crucial isotopic make-up and thus molecular formula data). What sCLIPS does is to process, standardise and calibrate against that data to produce an ideal line shape calibration and then use this data to suggest a list of candidates for the molecular ion. The current algorithm for this process was developed in June 2007 and the first commercial implementation of MassWorks 2.0 was shown at Pittcon 2008. Don Kuehl, the VP of Product Development and Marketing for Cerno Bioscience, was at Pittcon 2008 and we were able to ask him what is so good about sCLIPS - what are the main applications and what industries find it most useful? Don said: "The main application is for qualitative analysis, in particular the more challenging problem of formula ID of unknowns. Common application areas are in forensics, natural products, impurity/degradents, flavours and fragrances, first responder applications(homeland security), and medicinal chemistry support to name a few." ​What are the advantages over other current MS software? "The most important advantage of our software is it calibrates the spectral line-shape. This enable low resolution GC or LC instruments to perform accurate formula ID, a capability previously thought impractical, on a routine basis. For high resolution accurate mass instruments, this enables exact isotope modelling when comparing the MS response of an unknown ion against theoretically calculated responses for all possible candidate formulas, substantially enhancing formula ID of unknowns." ​ What is planned for future developments? "Since our algorithms provide a fundamental improvement in the mass spec data, potentially any application using mass spectrometry can benefit from improved data. Our focus is to continue to identify and integrate our solution to enhance existing mass spec applications and enable new ones." ​ An example of how helpful the software can be? "A good example is the application to natural product analysis. Since the compounds are true unknowns, even the very best (and expensive) instruments cannot provide a unique formula ID, particularly at mass values greater than 400Da. For example, at 2ppm mass accuracy on an FT-MS instrument at 800Da, over 100 formula candidates are obtained. sCLIPS can eliminate 95% of those formula which is a huge improvement equivalent to a 'theoretical' instrument capable of 10PPB mass accuracy!" ​Don Kuehl concluded by saying: "This exciting new development further demonstrates the unique advantage of Cerno line-shape calibration technology and the added power of spectral accuracy beyond mass accuracy. The new MassWorks software allows us to serve a broader range of MS."

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