- We improved data import from:
- Shimadzu LabSolutions CDS—you can now import data via the Connect to External Application dialog box or the ACD/Labs/Shimadzu LabSolutions CDS Add-on
- Agilent OpenLab CDS—you can now select a whole folder or several files to import at once via the Connect to External Application dialog box or the Add-on
- Thermo Chromeleon—you can now import LC/MS data via the Connect to External Application dialog box or the Add-on
Export Predicted Metabolism Scheme as SDF
- You can now export metabolites predicted by MetaSense as an SDF. Find the option in the Metabolite Generation Options dialog box.
Manually Combine Spectra
- In the Processor interface, manually combine spectra and subtract background scans. Replace automatically averaged component spectra with your manually processed ones.
Better Display Information
- Relative abundance (%) is now calculated relative to the total area of metabolite peaks. Previously, the area of the parent peak was also considered.
- You can now rename metabolites.
- You can now completely remove hidden metabolites from the database. Find the option in the Popup Forms Manager (right-click the screen forms bar).
As always, you can process data from other analytical techniques in MetaSense. We’ve improved features for these techniques as well:
Analysis of LC, GC, and MS Data with MetaSense
Display Fragment Structures as Peak Annotations
- You can now annotate peaks with their associated fragment structures. This works with fragment structures assigned manually or via Auto Assignment.
- Find this option, and adjust structure size and style, in the MS Preferences or LC/UV/MS Preferences dialog box.
Record and Automate Frequent Actions
- Record automatic and manual processing actions for LC/UV/MS data in the Recording Log. Stop and start recording by clicking Recording in the toolbar or by using the Recording Log dialog box.
- Automate actions by generating a script from actions saved in the Recording Log.
Access More Features by Converting Flat Chromatograms into Hyphenated Data
- Turn flat (single-channel) chromatograms into hyphenated data to access Projects and the Table of Components. Now single-channel and multi-dimensional datasets will have a consistent look.
- This option automatically appears during data import. It can also be activated manually under Tools > Convert to Hyphenated Data.
- Previously, single-channel chromatograms could only be imported as flat chromatograms, which don’t support features like the Table of Components.
Get Better Results from Automatic Processing with IntelliXtract 2.0 and IXCR 2.0
- You can now set an Abundance Threshold for components to be identified via spectral search.
- Auto Interpret Component Spectrum now gives more accurate adduct labels. We added checks for adduct pairs like [M+NH3+H]+. We also improved annotation of multiply charged ions and multimers.
- You can now see the retention time difference (tR Difference) between experimental and reference chromatograms in the Table of Components.
- We made spectral search faster.
Improve Processing with More Tools and Options
- You can now match peaks between chromatograms in an LC/MS series. Both manual and automatic matching are available. Previously, peak matching was only available between datasets opened in separate windows (not in series mode).
- Subtract one DAD (diode array detector, LC/UV) dataset from another. For example, you can correct a sample chromatogram and spectrum by blank subtraction.
- We improved the peak detection algorithm, and added the Baseline Liftoff and Baseline Touchdown options, so you can refine the integration by moving the start and end points of the peak.
- Generate formulae for multiple m/z values within a mass spectrum, while setting individual parameters for each mass range.
- Select m/z values for formula generation by specifying the Abundance Threshold (%).
- Define mass ranges, and set the types and numbers of atoms for each range.
- You can now annotate spectra with fragment losses (e.g., loss of HCl).
Filter MS Searches by Polarity
- When searching databases by spectra, the search now returns only reference spectra with the same polarity as the query.
Analysis of NMR Data with MS Workbook Suite
Define Co-existing Rotamers in NMR Spectra
- You can now define and report co-existing rotamers. Select the rotamer peaks in your spectrum and identify them as rotamers. You can then adjust the proton ratios with 0.1H accuracy.
1H NMR (DMSO-d6) δ: 8.47 (d, J=7.0 Hz, 0.4H rotamer), 8.18 (d, J=7.0 Hz, 0.6H rotamer)
Report multiplet results for samples containing rotamers in US patent format, or create customized reports in most other formats.
Unfold Folded 2D Spectra to Get the True Position of Peaks
- You can now unfold folded 2D spectra along the F1 axis to reveal the correct positions of peaks.
Integrate All Peaks in Series of NMR Data
- In Group mode, view peak integral values for all spectra in a series
Improved search for structures that include graphical objects, molecules with chiral centers, and data range values
- Search for large/complex molecules where graphical objects are used to represent defined formulas.
- Improved search for structures that contain chiral atoms with “&” and “or” enhanced stereo labels (where “&” denotes a racemic center and “or” denotes relative configuration). Previously the labels provided incomplete/incorrect search results.
In the search query, “or” labels indicate a search for the same relative chiral center configuration.
An exact search returns C and D as results. A and B are not returned since they have absolute stereo configuration, not relative. E is not returned because the centers have different relative configurations.
In a substructure search, only F–I are returned as results because those structures (can) have the same relative configuration as the query. J is not returned because it has a different relative configuration.
- Search results of ranged values are more reproducible (e.g., when searching for compounds with a melting point of 65°C, record sets with the following in the melting point field will now be returned: 50-100°C, <100°C, >50°C).