New Features for Version 5.0
- NIST Library Support
- Directly call NIST Search to perform a search on the current MS within Massworks with an accurate mass filter set to improve search confidence and quality
- Directly perform a normal integer mass NIST search on the current MS within Massworks
- Directly look up a formula from a MassWorks CLIPS search and find the library spectra and properties
- BestScan™ sCLIPS
- Through exact isotope modeling down to the level of fine isotope structures, MassWorks examines the Spectral Accuracy of each spectrum across a selected chromatographic peak and uses the most spectrally accurate (“Best”) scan to perform an accurate sCLIPS search. This provides superior formula search results on high resolution instruments susceptible to space charge and other hardware effects.
- ChemSpider Support
- Look up a formula from a MassWorks CLIPS or sCLIPS search hit list and display the possible chemical structures, their chemical / physical properties and associated spectroscopic data.
- Unresolved Mixture Deconvolution Analysis
- Enter (multiple) proposed fragments for a candidate ion and MassWorks will automatically confirm the proposed fragment(s) and their relative concentrations using both mass and Spectral Accuracy
- Accurately quantitate complex mixtures of isotope labeled compounds including, e.g., both various 14C-labeled hot and unlabeled cold compounds), perfect for metabolic and other studies.
- Quantitate protein, peptide, and oligo degradation or modification analysis, e.g, deamidation.
- Improved Vendor Data support
- MassWorks directly reads an increasing list of native formats from most MS vendors now including Shimadzu GC/MS single and triple quadrupole systems.
- MassWorks improves its ability to read the ever larger data files from high resolution experiments
- Save and Load CLIPS and sCLIPS Search Parameters
- Conveniently save and load formula search parameter sets
- Enter amino acid or oligo sequences for MassWorks to automatically translate them into chemical formulas for biologics modification analysis including deamidation, oxidation, etc.