ProMass
 ZNova-Powered Deconvolution |
ProMass is here! ProMass is the world’s first and only completely automated ESI/LC/MS biomolecule charge deconvolution and web-based reporting software. ProMass for Xcaliburis a version of ProMass that has been integrated with Thermo Scientific’s Xcalibur data system. Here you can:
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Screen shot of the ProMass home page
Introduction:
Large biomolecules when ionized by electrospray (ESI) are predominantly multiply charged. When analyzed in the positive ion mode, peptides or proteins will be protonated at multiple sites as a result of the basic amino acids and amino terminus. Here is an example of an ESI mass spectrum of human growth hormone. On the other hand, oligonucleotides analyzed in the negative ion mode are de-protonated at multiple sites as a result of the acidic phosphate backbone. This multiple charging ususally results in ESI mass spectra that contain a range of charge states. These complex spectra must be “deconvoluted” or “transformed” in order to order to determine the uncharged mass of the biomolecule. ProMass provides an automated platform for performing deconvolution of entire LC/MS data sets. Here is an example of a ProMass deconvoluted human growth hormone spectrum.
Overview:
ProMass for Xcalibur is an automated biomolecule deconvolution and reporting software package that is used to process ESI/LC/MS data or single ESI mass spectra acquired on Thermo Scientific’s Xcalibur data system. ProMass was designed from the start for high-throughput applications. In fact, the normal way that you run ProMass is through the Xcalibur Sequence Setup view. Therefore, you can run a list of samples and have ProMass process them at the end or batch reprocess the list at your convenience. ProMass uses a novel deconvolution algorithm known as ZNova that produces artifact-free deconvoluted mass spectra. ZNova can be used to process data from a wide variety of biomolecules including proteins, oligonucleotides, peptides, etc. Unlike many other deconvolution algorithms, ZNova can accomodate low charge state spectra and data of low signal-to-noise ratio. ProMass reports the results automatically in an easy-to-use and interactive format viewable from any web browser. A top-level summary page summarizes the results from multiple runs and displays them on a single hyperlinked page allowing you to navigate your results quickly. Target mass features allow you to search for multiple target masses from LC/MS data automatically. The target mass features include results color coding, allowing you to quickly hone in on the samples that may require further attention.
Features:
ProMass is more than just deconvolution software. ProMass is a tool that allows you to process and communicate your results in a highly collaborative web-based format.
- Automated deconvolution of biomolecule mass spectra to determine molecular mass: applicable to proteins, peptides, oligonucleotides, etc.
- Integrated with Thermo’s Xcalibur data system
- Artifact-free deconvolution using proprietary ZNova algorithm, no manual intervention required to remove artifact peaks
- Applicable to low S/N spectra
- Applicable to high and low charge state spectra (e.g., works on peptides as well as proteins)
- Automatically apply spectral smoothing and baseline removal prior to deconvolution
- Processing of LC/MS peaks directed by Xcalibur processing method. For example data may be processed on the N biggest chromatographic peaks, all peaks above a relative intensity threshold, etc.
- Process data from a spectrum on the Windows clipboard
- Automated web-based reporting, including summary report, chromatograms (UV and MS), raw, and deconvoluted mass spectra
- Automatically calculate expected masses of target oligonucleotides and polypeptides
- Color-coded results display, top-level summary report, and sample plate viewer allow for rapid visualization of your results
- Automatically search for multiple target masses and report results in color-coded web-based summary
- Chromatograms automatically labeled with base peak deconvoluted masses
- ESI spectra automatically labeled with charge states of most abundant components
- Peak lists and log files automatically generated for each deconvoluted spectrum including information about mass, standard deviation, score, and deconvolution parameters
- Process either profile or centroid data. Optionally produce centroided output for either data type.
- Direct output to folders that are specified explicitly, based upon the input filename, or based upon the date
- Includes GUI for parameter setup, sequence setup, and processing method validation
- Web-based report can be customized with your own corporate logo
- Custom reporting options available upon request
- Can be combined with trap/wash/elute sample cleanup for totally automated sample analysis
- The ZNova core algorithm is fully scriptable through its command line interface, allowing you to create your own applications if desired (e.g., a CGI version of ZNova).
- Includes a full set of context-sensitive on-line help (standard windows help format)
- The ZNova core algorithm has been designed to be easily portable among the various computer platforms (PC, Mac, UNIX, Linux, etc.). If you are interested in custom development or deployment on another data system, please feel free to contact us.
- A fully functional demo version is now available that you can try out for free!
- Excel-based summary report