What’s New in MS Structure ID Suite Version 2022

• 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

Data Processing

Improved Hit Refinement with IXCR 2.0

• Refine returned hits by using MS1 or MS2 spectra to query and search against MS1 and/or MS2 spectra in commercially available or in-house reference databases
  

Choose to See Area % Values for Adducts

• For samples that contain adducts you can now select to display area or area percent values for both adduct and non-adduct species (available in IX 2.0, IXCR 2.0 and for manual assignment)

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.

  

Choose How to Handle Overloaded Samples Data

• In IX 2.0 and IXCR 2.0, scans for overloaded samples have been excluded from component spectra calculation if option and threshold is selected

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

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.

Reporting

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

Ease of Use Improvements

• Choose for traces to be selected by default
• Choose to see the most abundant isotope mass even when it is not the lightest isotope in the cluster
• When you are looking for specific target(s) with the IntelliTarget workflow, all results for both polarities can now be stored in the same file
• Set the number of decimal places for mass values rounding before calculating of Mass Error
• Set the number of decimal places to be displayed for peak retention time and area values
• Isotope clusters can now be highlighted in the spectrum for formulae generated by Formula Generator and placed in the Table of Formulae.
• There is now a new keyboard shortcut for horizontal zooming in spectra and chromatograms

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 MS Structure ID Suite. We’ve improved features for these techniques as well:

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

  

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

  

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

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