54 SPECTROSCOPY
bring all the data into one easy to use and deploy interface.
Interpreting results from a variety of vendors has resulted in a new emphasis on software development.
Protein identification New from AB Sciex, and aimed at research rather than diagnostic procedures, is ProteinPilot software. Again, ease of use is the most important feature and ProteinPilot streamlines protein identification and quantitation, enabling users to identify hundreds of peptide modifications and non-tryptic cleavages simultaneously. It enables users to easily distinguish protein isoforms, protein subsets, and suppress false positives, as well as visualise peptide-protein
associations and relationships. With generic input for non- SCIEX instruments, the software is compatible with all proteomics MS/MS systems. As such, the software enables extensive automatic peptide identification so users can search for hundreds of biological and other modifications, genetic variants, and unexpected cleavages simultaneously with the Paragon Algorithm, without an explosion of false positives, cost in expanded search time, or the complexity of multi-stage analyses that plague alternate approaches. A single click triggers complete data processing
(including signal processing) to make peak lists and integrate signals for quantitation, peptide identification (including data re- calibration), protein inference of identified peptides, and analysis of relative quantitation for label- based workflows.
Protein isoform and protein subset differentiation, as well as false positives supression is enabled using the embedded Pro Group Algorithm for protein- grouping analysis. Te novel user-interface allows sample information to be entered based on terms used by laboratory scientists, and the software intelligently determines the search parameters.
AB Sciex says the result of these innovations is that top-quality identification results are delivered without the need for informatics expertise – and that third-party software vendors can easily integrate it with their own products.
Also aimed at automating the processing and interpretation of product LC/MS data, in this case associated with biopharmaceuticals, is BiopharmaLynx from Waters. Te software automatically processes mass MS data, including peptide map results and intact mass measurements. Similarly, it automatically
Target screening and data mining T
argetView from Markes International is aimed at GC-MS analysts who need to rapidly screen chromatograms against compound libraries. It is especially useful if looking for trace-level analytes apparently lost in acomplex background, or hidden under co-eluting peaks. It provides extensive GC–MS data-mining
functionality, while being far less complicated and much easier to learn than some other software platforms. Also, the advanced algorithms used by TargetView work behind the scenes; users don’t need to understand the detail of how it operates, or to be an expert at chemometrics, in order to get accurate, reliable results.
www.scientistlive.com TargetView’s interface allows users to delve into
the results as much as they want – from a simple ‘yes/ no’ confirmation that a particular compound is present, to detailed examination of elution profiles, comparison of mass spectra, and generation of extracted-ion chromatograms. Other benefits to the GC-MS analyst include
identification of target compounds and unknowns, rapid screening of chromatograms against compound libraries, easy import of spectra, rapid creation of spectral libraries from various sources, suitability for all GC-MS applications, and deconvolution of co-eluting compounds.
Meanwhile, compatible with all its quantitative
GC and LC mass spectrometry platforms, along with non-mass spectrometer detectors, Thermo Scientific’s TraceFinder software offers one, easy-to-use solution for laboratories performing routine analysis. TraceFinder is designed to make routine
quantitation and target analysis simple, fast and productive. The software offers a simplified workflow-driven method setup with fully automated data acquisition, data processing and reporting. Its main features include intelligent sequencing, semi-quantitative workflows and multi-peak review capabilities.
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