Software Frontier 4.1
Download Software Frontier 4.1
A schematic representation of a spectral tree from mzCloud. The MS spectra are acquired for a given compound in multiple polarities (ESI +/-), and for a range of adducts. Each precursor is exhaustively fragmented using different fragmentation techniques (CID, HCD) and at multiple collision energies to produce collections of fragmentation spectra at each fragmentation level (MS 2, MS 3, MS 4 etc.), generating a comprehensive spectral tree of information for each library entry.The extensive data for each library entry is critical for accurate compound identifications, matching experimentally obtained data to that of the library contents, with fit confidence and data visualization provided in the and data analysis software packages. Additional tools include, which uses the extensive fragmentation information to confidently identify unknowns that cannot be identified based upon the spectral library compound entries alone. The MS n vs MS n tree search is like the MS 2 vs MS 2 identify search, but it will search any of the Query MS n trees against mzCloud or the reference library. Any matched fragmentation spectra are highlighted with a red border, with more matching MS n spectra giving rise to an increase in the resulting match score.A key benefit of the MS n vs MS n tree search, is that it can help to distinguish between positional isomers with greater confidence than the MS 2 vs MS 2 identify search due to the increased potential for structurally diagnostic fragment ions to be present in the higher-order fragmentation spectra being searched. For the creation, editing and searching of reaction pathways, the new Metabolika module means you can take your knowledge to the next level.
Software Frontier 4.1 Software
With publication quality graphical functionality to create and edit reaction pathways, and more than 370 curated and annotated biochemical pathways for a range of organisms already included, it is easier than ever to share your pathway knowledge.Metabolika Module is also utilized within substructure searching, fragmentation prediction and for mzLogic, further increasing the chances of unknown compound identification. Fragment Ion Search, or FISh, provides fast screening of structurally similar compounds based on the fragmentation pattern of the parent compound acquired either by theoretical fragment prediction or experimental MS n spectral ion trees. FISh makes it quick and easy to identify relevant information because the parent compound structure and its potential metabolites are used to filter out the majority of matrix-related background ions. FISh provides extensive lists of Phase l and Phase ll biotransformations as well as the ability to build customized lists.