What’s New in MS Structure ID Suite Version 2023

Improvements in Quantitation

You now have access to new options for improved quantitation including:

• Quantitation using non-linear calibration curves with the ability to change the polynomial function once the curve is created
• Addition of residual plots to the quantitation workflow to help determine the suitability and validity of the statistical regression model
• Ability to force the calibration curve through (0,0) when Blank is not available, giving a more appropriate calibration equation
• Select and add multiple samples (unknowns/standards) to the curve once the initial curve has been created
• Use of data analysis regions for clearer visualization of peaks of interest

Improvements in Data Processing

Improved Peak Detection and Integration

You now have new options for the detection and integration of peaks:

• Specify an m/z range for spectral searching allowing the exclusion of extraneous ions and improving HQI (hit quality index) score
• Set a minimum area (% of max) threshold
• Combine adjacent and overlapping peaks by maximum resolution, and maximum number of peaks, and apply them to a specified region
• Apply minimum and maximum FWHM thresholds to flat chromatogram traces
• Equalize liftoff and touchdown heights

More Efficient Searching in the Intelligent Component Recognition Workflow (IXCR)

Conduct more thorough searches in IXCR and extract additional data by:

• Performing sequential searches for components not found by the initial IXCR database search, allowing users to obtain information about more components
• At the completion of the IXCR search, CAS Registry Numbers are added to the Table of Components if they exist

Improvements in Component Interpretation

You can now get your results quicker with improved component interpretation using new options to:

• Save and load IX 2.0 and IXCR 2.0
• Accelerate the component interpretation process in IX and IXCR
• Exclude masses not relevant to the search by using mass range limits during the MS Search process

Account for Blank Injections for Sample Cleanup in LC/MS Data

You can now subtract flat chromatogram curves from one another to account for blank injections.

Simpler Amendment of Table of Fragments

Draw and easily add fragments to the Table of Fragments, and the fragment will be assigned to the corresponding mass spectral peak if present.

Data Analysis

Easier Access to Automated Structure Search Results

You can now get to your answer more quickly by filtering automated structure search results by d(MS).

Data Display

Improved Visualization of Mass Spectral Query and Hit Spectra Labels (m/z)

In mirrored plots, you can now view m/z labels for both IXCR query and hit spectra.

• We improved data import from:
  • Agilent OpenLab ChemStation and Bruker LC/MS ToF DAD traces—DAD data and extracted wavelengths can now be imported and viewed
  • We now support Shimadzu LabSolutions CDS data from LCMS-9050 Q-TOFs
  • We now support import from archives (i.e., *.zip)
  • Thermo Scientific Chromeleon CDS add-on is improved to display m/z values for SIM data
  • OpenLab CDS add-on now uses a single processing method to export all datasets in the OpenLab CDS repository
• We have expanded the data you can export to JSON format for use in data science and modeling
  • Export hyphenated xC/UV/MS data
  • Export processed 1D and 2D NMR spectra, including peaks, multiplets, and assignments

Enhanced Record Set Management

You now have additional features to help organize and review record sets, making it easier to find what you are looking for.

• Organize record sets into a tree layout using the Enterprise Server Management Console for greater control
• Add descriptive information to be displayed when you select a record set
• Text search is now available when reviewing record sets

Permission Management

Record owners can no longer open record sets by default. These permissions can be edited by a system administrator.

Expanded Database Search Options

You now have more tools for finding the data you need within database records.

• Search for records where a given table exists or not
• Common mass spectrometry related queries can now be done for a remote database
• Column names are now searchable for all tables in database records
• Perform further searches within the results of a previous search

Visualize Your Graph Data More Easily

• Customize the size of data points
• Highlight records from a given filter
• Review large data sets in the database more easily through faster display speed

Improved Reporting Functionality

We have added more options for reporting functionality including:

• A standard report template for series of chromatograms
• A standard report or template can be used to report the Table of Structures for single mass spectra
• Report by template for the Table of Annotations for mass spectra
• You now have the option to control the decimal places in the Chromatogram User Tables

• Add known fragment structures to unassigned peaks when atom connectivity differs from the parent structure
• Select and review the component formulae before assigning.
• Set method details (i.e., gradient, flow rate, etc.) once and apply across all traces

As always, you can process data from other analytical techniques in MS Structure ID Suite. We’ve improved features for these techniques as well:

Processing NMR Data with MS Structure ID Suite

Include Integral Assessment in Structure Verification

You can now assess how well the experimental ¹H integral values match those predicted for the complete structure using the integral maximum and standard deviations in the Structure User Data table.

Adjust Solvent Integral to Minimize Error in External Standard qNMR

You can now compensate for error introduced by variability between NMR tubes when using an external standard for qNMR by normalizing the solvent integral in your spectrum with respect to that of the calibration spectrum.