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Zhou W.,Gansu Entry Exit Inspection and Quarantine Bureau | Zhang Y.,Gansu Entry Exit Inspection and Quarantine Bureau | Xu H.,Cerno Bioscience | Gu M.,Cerno Bioscience
Rapid Communications in Mass Spectrometry | Year: 2011

Elemental composition determination of volatile organic compounds through high mass accuracy and isotope pattern matching could not be routinely achieved with a unit-mass resolution mass spectrometer until the recent development of the comprehensive instrument line-shape calibration technology. Through this unique technology, both m/z values and mass spectral peak shapes are calibrated simultaneously. Of fundamental importance is that calibrated mass spectra have symmetric and mathematically known peak shapes, which makes it possible to deconvolute overlapped monoisotopes and their 13C-isotope peaks and achieve accurate mass measurements. The key experimental requirements for the measurements are to acquire true raw data in a profile or continuum mode with the acquisition threshold set to zero. A total of 13 ions from Chinese rose oil were analyzed with internal calibration. Most of the ions produced high mass accuracy of better than 5 mDa and high spectral accuracy of better than 99%. These results allow five tested ions to be identified with unique elemental compositions and the other eight ions to be determined as a top match from multiple candidates based on spectral accuracy. One of them, a coeluted component (Nerol) with m/z 154, could not be identified by conventional GC/MS (gas chromatography/mass spectrometry) and library search. Such effective determination for elemental compositions of the volatile organic compounds with a unit-mass resolution quadrupole system is obviously attributed to the significant improvement of mass accuracy. More importantly, high spectral accuracy available through the instrument line-shape calibration enables highly accurate isotope pattern recognition for unknown identification. © 2011 John Wiley & Sons, Ltd.


Wang Y.,Cerno Bioscience | Gu M.,Cerno Bioscience
Analytical Chemistry | Year: 2010

Though MS has always appeared to be quite different from spectroscopy to analytical chemists who are familiar with both, a careful examination from historical and theoretical perspectives reveals a striking similarity between the two. With the introduction of spectral accuracy, a companion concept to the better known mass accuracy, new capabilities previously thought unfeasible can now be enabled for MS. (To listen to a podcast about this article, please go to the Analytical Chemistry multimedia page at pubs. acs.org/page/ancham/audio/ index.html.).


Grant
Agency: Department of Health and Human Services | Branch: | Program: SBIR | Phase: Phase I | Award Amount: 215.68K | Year: 2013

DESCRIPTION: Highly automated and accurate analysis of pesticides residuals is essential to ensure the safety of human foods and animal feeds. Recent advancement in High Resolution Mass Spectrometry (HRMS) hardware systems have made it possible to screenfor hundreds of these target compounds within a single LC/MS run, without the time-consuming method development or maintenance required of the conventional LC/MS/MS analysis. To make HRMS compound screening practically useful, a highly efficient and accurate software system is urgently needed to minimize both the false positives and the false negatives and to perform accurate quantitation. Cerno Bioscience (Cerno) will meet these challenges by applying advanced multivariate computational techniques and theuniquely suitable MS peak shape calibration technology it has developed so that full MS spectral information, accurate not only in mass (m/z) but more importantly in MS spectral profiles, can be brought to bear for these complex samples. In addition to the elimination of false positives above and beyond mass accuracy, spectral accuracy can reduce or eliminate false negatives by relaxing the often aggressive requirement on mass accuracy. When multivariate computational techniques are applied to such fully calibrated MS profile data, it is feasible to detect and eliminate the far moe harmful false negatives seen in complex food samples due to the inevitable mass spectral overlaps. As an added advantage, such fully calibrated MS data will also enable mass spectral domain quantitation and avoid the error-prone process of chromatographic peak area integration. During Phase I of this project, Cerno will: 1) develop advanced multivariate computational techniques for efficient processing of calibrated mass spectraldata; 2) implement the computational techniques in a software prototype for highly accurate mass spectral screening of hundreds of compounds in complex food matrices; 3) investigate with up to 800 standard compounds added into actual food matrices and fully establish the proof-of-principle. In Phase II, Cerno will: 1) expand to actual food safety analysis by working with its academic and industrial partners; 2) expand MS data system support to include at least three major HRMS suppliers' instruments; 3) build a commercial software product for HRMS screening of actual food products; 4) commence alpha and beta testing and seek feedback from 3-5 pesticide residue analysis laboratories. Upon successful completion of Phase II, Cerno will work with its academic and industry partners to launch this innovative software solution and make it available to food safety scientists working in both government and industry laboratories. PUBLIC HEALTH RELEVANCE PUBLIC HEALTH RELEVANCE: The wider availability offast scanning HRMS systems offers an attractive solution for high throughput screening of a large number of compounds but also presents a number of technical challenges including data processing, detection and elimination of false positives and false negatives, and accurate quantitation. Cerno Bioscience will investigate the application of advanced multivariate computational techniques and the spectral accuracy concept to meet these challenges. The unique and novel approach Cerno will develop under this project will make high throughput HRMS screening practically viable and thus have a profound and immediate impact on food safety in particular and the public health in general.


PubMed | Cerno Bioscience
Type: Journal Article | Journal: Analytical chemistry | Year: 2010

Though MS has always appeared to be quite different from spectroscopy to analytical chemists who are familiar with both, a careful examination from historical and theoretical perspectives reveals a striking similarity between the two. With the introduction of spectral accuracy, a companion concept to the better known mass accuracy, new capabilities previously thought unfeasible can now be enabled for MS. (To listen to a podcast about this article, please go to the Analytical Chemistry multimedia page at pubs.acs.org/page/ancham/audio/index.html .).


Trademark
Cerno Bioscience | Date: 2011-06-21

Scientific and clinical diagnostic instruments in the field of spectrometry, namely, scientific and clinical diagnostics instruments, namely, software for mass spectrometers, namely, software for performing any one or more of acquiring, and analyzing data, namely, detection, noise filtering, baseline correction, peak identification, peak quantitation, peak position determination, peak shape calculation, organizing, storing in a database, creating a database, searching a database, and presenting data produced by analytical and clinical diagnostics instruments, namely, mass spectrometers of all kinds, including Single Quadrupole, Triple Quadrupole, Ion Trap, Time-Of-Flight, quadrupole Time-Of-Flight, Fourier Transform Mass Spectrometry, Surface Enhanced Laser Desorption Ionization Time-Of-Flight mass spectrometers, and analyte input systems for mass spectrometers, namely, electrospray ionization, Matrix Assisted Laser Desorption Ionization, electron impact ionization, chemical ionization, atmospheric pressure ionization, atom bombardment ionization, plasma ionization, glow discharge ionization, laser ablation ionization, secondary ion ionization, chromatography systems, including gas chromatography, liquid chromatography, capillary electrophoresis, or combinations of these, expressly excluding all pharmaceuticals, medical devices and medical instruments. Licensing of computer algorithms, and computer software, namely, algorithms, and computer software for performing any one or more of acquiring, and analyzing data, namely, detection, noise filtering, baseline correction, peak identification, peak quantitation, peak position determination, peak shape calculation, organizing, storing in a database, creating a database, searching a database, and presenting data produced by analytical and clinical diagnostics instruments, namely, mass spectrometers of all kinds, namely, Single Quadrupole, Triple Quadrupole, Ion Trap, Time-Of-Flight, quadrupole Time-Of-Flight, Fourier Transform Mass Spectrometry, Surface Enhanced Laser Desorption Ionization Time-Of-Flight mass spectrometers, and licensing of software for analyte input systems for mass spectrometers, namely, electrospray ionization, Matrix Assisted Laser Desorption Ionization, electron impact ionization, chemical ionization, atmospheric pressure ionization, atom bombardment ionization, plasma ionization, glow discharge ionization, laser ablation ionization, secondary ion ionization, expressly excluding licensing of computer software for searching analysis and diagnostics in the pharmaceuticals and medical fields, but not excluding licensing of computer software for searching, analysis and diagnostics in the field of pharmaceuticals or in the medical fields, exclusively through the use of mass spectrometry and analyte input systems and software for mass spectrometers. Scientific consulting services in the field of spectrometry, namely, scientific consulting services, namely, consulting on computer software, namely, computer software for performing any one or more of acquiring, and analyzing data, namely, detection, noise filtering, baseline correction, peak identification, peak quantitation, peak position determination, peak shape calculation, organizing, storing in a database, creating a database, searching a database, and presenting data produced by analytical and clinical diagnostics instruments, namely, mass spectrometers of all kinds, namely, Single Quadrupole, Triple Quadrupole, Ion Trap, Time-Of-Flight, quadrupole Time-Of-Flight, Fourier Transform Mass Spectrometry, Surface Enhanced Laser Desorption Ionization Time-Of-Flight mass spectrometers, and analyte input systems for mass spectrometers, namely, electrospray ionization, Matrix Assisted Laser Desorption Ionization, electron impact ionization, chemical ionization, atmospheric pressure ionization, atom bombardment ionization, plasma ionization, glow discharge ionization, laser ablation ionization, secondary ion ionization expressly excluding scientific consulting services relating to the pharmaceutical and medical fields, but not excluding scientific consulting services relating to the pharmaceutical and medical fields, exclusively through the use of mass spectrometry and analyte input system and software for mass spectrometers.


Cerno Bioscience | Entity website

Solutions Cerno technology can be applied to a variety of areas, including: Qualitative Analysis, Quantitative Analysis, Metabolomics, Proteomics, Biomarker Discovery, Homeland Security and Environmental and Petrochemical Analysis. Qualitative Analysis (LC/MS/MS or LC/MS) Quantitative Analysis Metabolite ID and Metabolomics Proteomics Biomarker Discovery Homeland Security Environmental and Petrochemical Analysis


Cerno Bioscience | Entity website

Sign up for the free upcoming webinars As the 1st of the 2016 Webinar series, we will discuss a key advance in the MassWorks software for GC/MS accurate mass library analysis. Creation of Accurate Mass Spectral Library with Quadrupole GC/MS Achieving both mass and spectral accuracy with quadrupole MS The rationale for raw scan / profile / continuum MS data acquisition The importance of MS peak shape calibration and the concept of Spectral Accuracy Achieving up to 100x better mass accuracy with quadrupole MS Elemental composition determination with CLIPS Creation of accurate mass spectral library with quadrupole GC/MS system Accurate mass NIST library search Elemental composition library search Creation and application of custom accurate mass library Please register me for the upcoming Webinar Are you interested in a Free MassWorks Evaluation using your data?


Cerno Bioscience | Entity website

About Us - The CompanyCerno Bioscience is a new privately funded company, dedicated to the practical application of modern mathematical techniques to Mass Spectrometry for the purpose of improving the quality, accuracy, and reliability of MS analysis. Founded and staffed by a team with over 80 years experience in the fields of instrumentation, mathematical data processing, life science applications and biotech business development, Cerno Bioscience is confident that its methodologies can provide significant improvements to all types of MS data ...


Cerno Bioscience | Entity website


Cerno Bioscience | Entity website

Cerno Application notes ASMS 2015 ASMS 2014 ASMS 2013 ASMS 2012 ASMS 2011 ASMS 2010 ASMS 2009 ASMS 2008 Papers and Publication Technology ASMS 2007 ASMS 2006

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