Complete Metabolite Identification Software | What's New in MetaSense by ACD/Labs

Version 2021

Version 2021 of MetaSense improves existing features. Read below for details, and contact us for help upgrading your software.

Improved Data Import

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

Improved Features

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).

Features for Other Techniques

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.
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
Improved Features

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.
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
- 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 MetaSense
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.
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
Left: overlaid HMBC (red) and HSQC (green) spectra of azithromycin. The signals from HMBC appearing at ~0 ppm in ¹³C belong to folded peaks. Their true position is greater than the HMBC upper F1 range. Apply process-correct aliased frequencies to adjust the spectrum along F1 range. After unfolding, the signals appear at their correct position around 220ppm (right).

Integrate All Peaks in Series of NMR Data
- In Group mode, view peak integral values for all spectra in a series
A series of 1D ¹H NMR spectra for ethylindanone. In group mode, you can display and selectively position the integral values for all peaks in the series.

Refinements in Database Search Capabilities

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

Represent complex molecules with graphical objects, e.g., proteins, antibody-drug conjugates, nanoparticles on surfaces, etc.

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. [+]

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)

Previous Software Versions

Version 2020
Data Import

We continue to support data formats from all major instrument vendors. This version adds the following compatibilities:
- A new "Connect To" plug-in allows data import from Agilent™ OpenLab™
- Data import from Waters™ MassLynx™ version 4.2
- Upgraded data import from Thermo Scientific™ Xcalibur™
- Import additional information from Shimadzu® LabSolutions™ including component spectra, information about components and peaks, XIC curves, and peaks detected in SIM and MRM traces
MetID Experiments
- Work with both a parent MS2 spectrum and an external predicted metabolite list in the same project
- Set a Global Data Analysis Region that applies across all data in a project
- Set experiment time in days (in addition to seconds, minutes, and hours)
- Save, restore, and load processing options
Databasing

Database Client
- Attach files to lines in tables (Word, PDF, Excel, JPEG, etc.)
- Connect record sets by User Data to display linked meta data
- Consistency in the handling of "dates"—computer default date setting may be enforced; user may select the date format of imported fields
SpectrusDB Server
- PostgreSQL database server 12.2 included in installation package
- Improved performance for remote databases through mirroring of record sets between two Spectrus DB Enterprise servers (read only)
- Manage Database groups and Users when LDAP or Custom Authentication is active
- Update of audit trail upon change of record ownership
Technique-Specific Features

MetaSense contains spectral processing capabilities for a variety of spectroscopic techniques.
- Processing and Analysis of Chromatography & LC/MS Data with MetaSense
  Data Analysis
  
  IXCR (Structure ID by Database Search)
  - Conveniently match components identified by database search to the reference database and record of the candidate structure
  - Search databases with MS2 spectra that do not contain a parent m/z ion (e.g., spectra acquired with Data Independent Acquisition)
  - Easily compare the retention time of a component to that of its candidate structure and view the retention time difference in the Table of Components
  Quantitation
  - Quantitatively analyze chromatographic data
  A calibration curve is automatically generated from chromatograms of calibration standards.
  
  Peak Integration
  - Choose how to calculate XIC area %—either by using a single ion (Single mode) or by summing together all fragment, adduct, and component ions (Summed mode)
  Retention Time
  - Calculate relative retention time for GC-FID data
  - Import retention time from *.SDF files into the Table of Components
  Manage Data from Multiple Instruments
  
  Keep track of settings for each instrument by setting up instrument profiles
  - Make profiles for single chromatogram data using the new Chrom Profile Manager—set and save chromatogram parameters for each profile
  - New features for LC/UV/MS profiles
  Data Display
  - Easily see which scans are averaged to produce a component mass spectrum
  - View InChI and SMILES structural descriptors in the Table of Components
  - Customize the number of decimal places displayed for assigned and XIC m/z values in the LC/UV/MS legend
  - Lock x-axis display range for spectra in LC/UV/MS datasets
  Reporting
  - Report LC/MS and LC/UV traces with or without baseline subtraction
  - Toggle on/off the "Ion Mode" label on mass spectra
  - Toggle on/off the labels of MS curves
- Processing and Analysis of NMR Data with MetaSense
  Data Analysis
  - "TMS aware" analysis—only the smallest peak closest to 0 ppm is automatically identified as TMS if the proposed structure contains a Si-CH₃group
  - Improved peak picking of small signals in overlapped regions of 2D spectra for more accurate data analysis
  - Correctly identify NOESY peaks corresponding to negative NOE
  Reporting
  - Easily include the calculated chemical shifts for ¹⁹F, ³¹P, and other X nuclei in report
  Ease of Use
  - Delete 2D annotations and dark regions directly in the spectrum with a single click
  - Higher integral maximum (>32,000) to accommodate the larger dynamic range in modern high field NMR instruments
  - Flag critical correlations on the structure and related peak(s) for quick review
  Mark and view the critical correlations on the structure and related peak(s).
Many other improvements have also been made to the software. Contact us below to learn more and to discuss updating your software installation.
Version 2019
As of v2019 ACD/Spectrus is compiled in a 64-bit architecture allowing the software to take greater advantage of system resources.

Data Import

We continue to improve and support all major instrument vendor data formats. This version includes enhancements to the following:
- Improved support of Shimadzu data
- Read 'Extended Statistics' metadata for Waters™ MassLynx™
- Improved support for processed data from Empower™ (Waters), Chromeleon™ and Atlas™ (Thermo Scientific™) CDSs
- Import processed data from Chromeleon chromatography data systems (CDS) via a new add-on
- Support for JEOL Delta™ DOSY data
- Improved support for MAGRITEK® data
- Support for Q.OneTec data
- Improved import/export options for JCAMP files
- Full support for 1D NOESY and ROESY datasets and improved import defaults for 2D NOESY and ROESY spectra
- Basic support for NOAH experiments
Data Visualization
- Visualize structures and related data for potential metabolites in the Table of Fragments (generated through AutoAssignment of structures to mass spectral peaks)
Reporting
- Conveniently communicate the elution of metabolites through overlaid display
- Manually select MS1 spectral trace for template reporting
General Ease of Use Improvements
- Export the 'Table of Components' as .txt, .csv, or copy to clipboard
- Synchronization between Table of Components and LC/UV/MS legend
Technique-Specific Features

MetaSense contains spectral processing capabilities for a variety of spectroscopic techniques.
- Processing and Analysis of LC/MS data with MetaSense
  Data Analysis
  - Independent control of chromatograms in hyphenated (LC/MS) datasets
  - Greater flexibility in data analysis and annotation of MSn spectra through independent control of individual spectral panes (undock MSn spectra as individual panes)
  - MSn component spectra are created automatically when a chemical structure is manually assigned to a component
  - Automatically calculate relative retention times
  - Choose between Daltons or ppm for mass accuracy (also applies for component extraction—IX 2.0)
  Intelligent Component Recognition
  - Search remote databases when applying the Intelligent component recognition (IXCR 2.0) workflow
  - Apply a variety of filters as part of database search criteria
  Database Search for Known Unknowns (MS Structure ID)
  - Search results from PubChem and ChemSpider databases include IUPAC name (and CAS number where available)
  Intelligent Component Extraction—IntelliXtract
  - MSn component spectra are created automatically when a chemical structure is manually assigned to a component.
  Data Display
  - Undock MSn spectral panes for flexible visualization and review
  Databasing
  - Greater flexibility in spectral management through the ability to store LC/UV/MS dataset components as individual records
  Selection of components of interest for storage as individual database records from either the Table of Components or the MSn Tree
- Processing and Analysis of NMR data with MetaSense
  Data Analysis
  - Streamline the analysis of mixtures by applying Targeted Profiling to 1D spectra of samples with known composition and variable concentrations of components
  - Structure Aware Analysis now supports automatic peak picking in ¹³C spectra of compounds containing ³¹P, as well as ¹⁹F atoms
  - Easily import and use corresponding *.spectrus files as 1D projections for your 2D spectra
  - Display a larger dynamic range to accommodate newer instruments
  - 'Known Structures Search' results from PubChem databases now display IUPAC names
  Ease of Use
  - More options for controlling the offsets for data series
  - Choose to display/hide the axis label for 1D spectra
  - Directly calculate the HSQC-DEPT from the structural window
  - Accommodation of large datasets (limited only by the user's Windows OS version)