Version 2022 of MetaSense adds new features, including displaying peak areas in the Species Summary Table, and improves existing ones. Read below for details, and contact us for help upgrading your software.
Quantitation of LC/UV/MS Data
You are now able to quantify your LC/UV/MS data with an integrated quantitative workflow within the software. Samples can be quantified based on TIC (mass of compound), DAD (auto-extracted wavelength), or flat chromatogram (specific wavelength) to achieve accurate and reproducible quantitative data. The quantitation tools provide curve fitting via linear regression with options to:
- Simultaneously quantify several compounds
- Process replicate samples
- Plot the average and standard deviation represented by error bars
- Option to quantify additional unknowns after the calibration project has been constructed
- Create customizable reports containing calibration curve, compound metadata, summary table, statistics table, ANOVA table, and peaks table
- Automatically add calibration projects and individual sample files to a database
Biotransformation Maps and Species Summary Table
- You can now combine biotransformation maps generated by the ACD/Percepta algorithm with SDFiles generated by MassMetaSite and Meteor, allowing users to extend their prediction coverage
- You can now choose to display peak areas or checkmarks in the Species Summary Table. This allows you to quickly compare peaks areas of a metabolites between species.
The Species Summary Table includes peak areas for easy comparison.
Data Display and Reporting
- You can now change the name of the Mass column in the Table of Metabolites
- Customized column names are carried forward to reports, which assists in meeting specific documentation requirements
- Mass difference for MS1 data can now be displayed in reports
- You can now include annotated metabolite IDs on the XIC in reports
XIC peaks can now include metabolite ID labels in reports.
- We improved data import from:
- Waters UNIFI and Waters Connect with ACD/Labs “Connect to” tool. You can now import processed results and import and view each file within a project. Import RDa data too.
- OpenLab CDS Add-On—we have increased the peak fields and custom parameters we import
- Xcalibur—you can view the UV wavelength on import and in the data processing interface
- Shimadzu LabSolutions CDS Add-On—we have increased the metadata and peak fields we import
- Bruker CompassXtract—we have accelerated the translation process allowing you quicker access to your data
Component Detection Algorithm
- The dialog box for IntelliTarget Algorithm (ITA) settings has been updated. Smoothing is no longer applied by default and mass accuracy has been changed to 0.005 Da.
- You can now include multiple centered masses with individual fractional mass filtering ranges to enhance the identification of unknown metabolites using IntelliXtract
Additional Features
- Metabolite generation selectivity has been improved. You now have better insight into what biotransformation data is being used to process results.
- IntelliXtract 2.0 component detection now offers more accurate interpretation of components
- You can now automatically name SDFiles for metabolite generation
- You can now apply a multiplication factor to blank data; this is used to remove extraneous peaks from sample data (if any)
- Markush structure display has been improved
UI and Visualization
- Improvements have been made for data visualized in plate view:
- You can now color objects in the Record Tree according to the color in plate view
- Well position number is now displayed below the well icon
- Points on graphical plots are now highlighted when you navigate within a record with multiple 1H NMR spectra
Ease of Use Improvement
- You can now copy and paste all the text from data input into a “Multi-line Edit Box” (a text box in a database record that allows data to be displayed over several lines). Previously, data could only be copy/pasted from single line boxes
As always, you can process data from other analytical techniques in MetaSense. We’ve improved features for these techniques as well:
New Features for MS & Chrom Data Processing
Inclusion of NIST MS Search
- You can now use the NIST MS Search in spectral searching (also available as part of the IXCR workflow)
Obtain component name, MF (match factor), RMF (relative match factor) and probability of spectral match directly from NIST
Improved Hit Refinement for GC/MS Data with Component Deconvolution Workflows
- The software now supports radical cation (+.) structures. You can now automatically identify radical cations in data interpretation
Improved Features for MS & Chrom Data Processing
Greater flexibility when working with series of flat chromatograms in hyphenated data sets (LC/UV/MS, GC/MS)
- Flat chromatograms and hyphenated data can be combined as series and saved as separate *.spectrus files. Table of Components, structures and biotransformation maps can be saved for each trace.
xC/UV/MS files can be collected as a series, saved as separate *.spectrus files and contain tables linked to each trace.
Transfer Peaks to the Table of Components
- You can now choose to merge or overwrite when transferring named peaks to the Table of Components
Filter Spectral Search Results by Spectrum Polarity
- You can now choose to filter spectral search results by spectrum polarity to ensure hits are relevant to your data
Improvements in Processing Multiply Charged Ions
Improved Verification of Multiply Charged Ions
- Now you can include multiply charged ions in the MS match verification of your molecular formula or structure
Find Target Ions
- You can now find target ions when any charge state (+/- 6) is present.
Set Filters for Auto-Peak Picking
- You can now set a minimum USP signal to noise ratio to filter out peaks selected in the automatic peak-picking algorithm
Report MSn Spectra
- You can choose to report multiple spectra by collision energy range and/or a specified value(s)
Increased Flexibility in Reporting LC/MS Data
- You can report peaks and components, one-per-page
New Features for NMR Data Processing
Process NUS Data with New Fast Algorithm
- You can now reconstruct 2D raw data acquired in Non-Uniform-Sampling (NUS) mode with a new, faster algorithm
Reference X Nuclei Spectra by Absolute Frequency
- You can now perform absolute referencing of the X nucleus (e.g., 15N, 19F, 31P, etc.) axis of 1D and 2D spectra based on a starting 1H or 13C spectrum
- For Bruker/TopSpin spectra of the same sample recorded consecutively, you use the observed absolute frequency of the reference signal from the 1H or 13C 1D spectra to reference the X spectra
Identify Overlayed 2D Spectra from New Color Legend
- You can now see which color corresponds to which spectrum in a legend when overlaying 2D spectra
Legend shows which spectrum is assigned to each color when working with multiple overlayed 2D spectra.
Use *.spectrus Files in Group Macros
- You can now execute group macros on multiple *.spectrus files
Improved Features for NMR Data Processing
Better Handling of Multiplets on the Side of Broad Water Peaks
- You can now get a more accurate integration of multiplets found on the edges of broad water peaks by enabling the Ignore Broad Water Peak option in your multiplet analysis
Perform more accurate integrations of multiplets on the sides of a broad water peak.
New Fields in the Table of User Data
- You can now see the reference and signal that were used in the Table of User Data
- You can now see the sum of all relative integrals for 1H spectra in the Table of User Data
See When Fourier Transform is Active in Preprocessing
- You can now see when Fourier transform is active in the Preprocessing Options to prevent disruptions to subsequent tasks
Apply 1D and 2D Preferences to all Open 1D and 2D Spectra
- You can now apply a set of preferences to all open 1D or 2D spectra with a single mouse-click, instead of having to repeat for each spectrum