Version 2022 of Structure Elucidator Suite adds new features, including the sorting of stereoisomers after fitting residual dipolar couplings, and improves existing ones. Read below for details, and contact us for help upgrading your software.
Sort Stereoisomers by Q-Factor
- You can now sort stereoisomers by the calculated Q-factor after fitting residual dipolar couplings (RDCs) to conformers
Automatically Resolve all Assignment Ambiguities in a Project
- You can now automatically resolve all assignment ambiguities resulting from overlapping signals in 2D NMR data in all spectra of a project, instead of doing it for each spectrum individually
Resolve all assignment ambiguities in a project with a single click.
Distinguish Report Templates Based on the F1 Nucleus of 2D Spectra
- You can now set different report templates based on the F1 nucleus of 2D spectra
Synchronize Peak Positions in All High-Resolution 2D Spectra of a Project
- You now have the option to synchronize the positions of 2D spectra peaks in all high-resolution 2D spectra of a project using the Snap Peak Labels to Gridline Intersections feature in the Signal Analysis menu
- This helps keep consistency when reporting peaks from multiple related high-resolution spectra
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 Peak Intensity Scaling for HMBC and COSY Spectra
- When you put a strong peak in a dark region, Structure Elucidator will now automatically re-evaluate the bond lengths corresponding to the remaining peaks
- The software displays a warning message if it finds a big peak in a spectrum that affects the bond length estimates of the other correlations
Review the Reasons for Data Inconsistencies in Manually Entered Spectral Data
- You can now review details about the cause of inconsistencies found in spectral data that you entered manually, alongside the positions of the peaks in question
Refined Structure Fragment Handling Features
- You now get a warning when structure generation begins if the good or bad lists are not empty
- You can now specify the maximum number of “Any” atoms allowed in found structure fragments
Sort Structures by Match Factor in CCV and Batch ASV
- You can now sort proposed and/or generated structures by descending match factor (MF) when reviewing results of Combined and Concurrent Verification (CCV) and batch Automated Structure Verification (ASV)
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
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 Structure Elucidator Suite. We’ve improved features for these techniques as well:
New Features for MS & Chrom Data Processing
Improved Data Import
- 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
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
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
Visualize Unique Structures in IXCR 2.0 Workflow Results
- You can now choose to see unique structures from spectral search in the IXCR 2.0 workflow
Review Hit Quality of Spectral Search Results in the Database
- The hit quality index is now available in the database following spectral search using the IXCR 2.0 workflow
Choose How to Store Component MSn Data
- You can now store component spectra as well as scans for MS and MSn data in database records
Update Database Records Based on Collision Energy of Interest
- When you apply a filter for collision energy during componentization and spectral search through the IXCR dereplication and compound recognition workflow, the software will now update database records based on that collision energy
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
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.
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)
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.
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
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
Ease of Use Improvements
- 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