Table of Contents

  • Notices and Trademarks
  • Open this section 1. Introduction
    • Open this section 1.1. Installing Chenomx NMR Suite
      • Windows (64-bit)
      • Windows (32-bit)
      • Mac OS X
      • Linux (64-bit)
      • Linux (32-bit)
    • 1.2. Running Chenomx NMR Suite
    • 1.3. Software Updates
    • 1.4. Tutorial and Sample Files
  • Open this section 2. Handling Samples and Spectra
    • Open this section 2.1. Sample Preparation
      • Preparing Filter Tubes for Sample Filtration
      • Filtering the Sample through Microcentrifuge Filter Tube
      • Internal Standard Solution
    • Open this section 2.2. Spectral Data Acquisition
      • Pulse Sequences
      • Required NMR Parameters
    • Open this section 2.3. Spectral Data Processing
      • Data Processed with Other Software
  • Open this section 3. Common Tasks
    • 3.1. Processing a Spectrum
    • 3.2. Profiling a Spectrum
    • 3.3. Identifying Compounds
    • 3.4. Profiling Overlapped Regions in a Spectrum
    • 3.5. Determining Compound Concentrations
  • Open this section 4. The Basics
    • 4.1. Opening Files
    • 4.2. Importing Spectra
    • 4.3. Saving Files
    • 4.4. Closing Files
    • 4.5. Exiting Modules
    • 4.6. Undo and Redo
    • 4.7. Change Columns
    • Open this section 4.8. Sidebar
      • Legend
      • Files
      • Reference Cards
      • Spectrum Details
      • Processing History
      • Compound Sets
      • Simulation
    • 4.9. Spectrum Overlays
    • Open this section 4.10. Spectrum Graph Tools
      • Show Entire Spectrum
      • Set Zoom
      • Undo/Redo Zoom
      • Auto Zoom
      • Increase/Decrease Vertical Zoom
      • Increase/Decrease Horizontal Zoom
      • Spectrum Graph
      • Spectrum Thumbnail
      • Select Region
    • 4.11. Export Spectrum Image
    • 4.12. Copy Spectrum Image to Clipboard
    • 4.13. Display Options
    • 4.14. Preferences
  • Open this section 5. Processor
    • 5.1. Overview
    • Open this section 5.2. Processing Tools
      • Line Broadening
      • Phase Correction
      • Baseline Correction
      • Shim Correction
      • Region Deletion
      • Reverse Spectrum
      • Batch Process
    • Open this section 5.3. Calibration Tools
      • Calibrate CSI
      • Define Custom CSI
      • Calibrate pH
      • Calibration Tool
    • Open this section 5.4. Information Tools
      • Spectrum Details (Sidebar)
      • Processing History (Sidebar)
    • Open this section 5.5. Importing and Exporting Data
      • Batch Import
      • Send to Profiler
      • Export as JCAMP-DX
  • Open this section 6. Profiler
    • 6.1. Overview
    • Open this section 6.2. Profiling Tools
      • Compound Table
      • Custom Colors
      • Pinned Compounds
      • Starred Compounds
      • Remember Selection
      • Quick Searches
      • Concentrations and Compound Fits
      • Fit Automatically
      • Concentration Fitting and Optimization Tool
      • Enforce Transform Windows
      • Scale Concentrations
      • Batch Edit
      • pH Tool
      • Compound Snapper
      • Batch Fit
    • 6.3. Cluster Navigator
    • Open this section 6.4. Compound Set Tools
      • Compound Sets (Sidebar)
    • Open this section 6.5. Importing and Exporting Data
      • Batch Export
      • Export Compound Table
      • Export Profiled Compounds
      • Import Profile
      • Send to Processor
    • 6.6. Spectral Binning
    • Open this section 6.7. Information Tools
      • Legend (Sidebar)
      • Reference Card Panel (Sidebar)
      • Spectrum Details (Sidebar)
      • Concentration Units
  • Open this section 7. Spin Simulator
    • 7.1. Overview
    • Open this section 7.2. Simulating Tools
      • New Simulation
      • Spin Systems
      • Spin Definitions
      • Spin Navigator
      • J-Modifiers
    • Open this section 7.3. Information Tools
      • Spin Definition (Sidebar)
      • Simulation Details
  • Open this section 8. Compound Builder
    • 8.1. Overview
    • Open this section 8.2. Building Tools
      • New Compound
      • Import Simulation
      • Adding Peaks
      • Selecting Peaks and Clusters
      • Delete Selected Peaks
      • Adjusting Peaks
      • Grouping Peaks as a Cluster
      • Optimize Selected Peak Shapes
      • Generate Cluster for Region
      • Transform Windows
      • pH Sensitivities
      • Manage Cluster IDs
      • Cluster Navigator
    • Open this section 8.3. Information Tools
      • Reference Card Panel (Sidebar)
      • Compound Details
      • Information Panel
    • 8.4. Compound Fit Style
  • Open this section 9. Library Manager
    • 9.1. Overview
    • Open this section 9.2. Library Tools
      • Compound Table
      • Quick Searches
      • Add Compounds
      • Export Compounds
      • Send to Compound Builder
      • Remove Compounds
      • Update Compounds
    • Open this section 9.3. Compound Set Tools
      • Compound Sets (Sidebar)
      • Automatic Compound Sets
      • Compound Sets
      • Smart Compound Sets
      • Rename Compound Sets
      • Remove Compound Sets
    • Open this section 9.4. Reference Card Editor
      • Required Details
      • Optional Details
    • Open this section 9.5. Information Tools
      • Reference Card Panel (Sidebar)
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Chapter 7. Spin Simulator

Spin Simulator is a powerful tool for creating simulations of NMR spectra, based on user-defined spin systems and reference spectra. You can use these simulations as starting points for creating your own compound signatures, especially if you need to create signatures at multiple magnet frequencies, or you want to create robust signatures with a strong theoretical backing.

To use Spin Simulator effectively, you'll need a basic understanding of NMR theory, and you should know how to interpret NMR spectra, especially J-coupling. If necessary, Chenomx experts can also provide compound fitting services and help develop specialized compound libraries for you.

For a hands-on introduction to Spin Simulator, see “Tutorial and Sample Files”.

7.1 Overview

Image of the Spin Simulator main window

❶

Sidebar View Dropdown Menu. Lets you change the currently visible Sidebar view.

❷

Spin Definition. Sidebar view that displays the currently selection Spin Definition.

❸

J-Value Editor. Lets you vary the J-value for the currently selected J-modifier.

❹

J-Modifier List. Lets you add, select, edit or remove J-modifiers associated with the currently selected spin definition.

❺

Spin Definition List and Simulation Details. Facilitates selection of spin definitions and spin systems. Also displays information about the current simulation, including the simulation frequency and numbers of spin systems, transitions, and J-modifiers represented in the simulation.

❻

Spin Navigator. Lets you navigate among the spin definitions of the currently open simulation. You can enable or disable the Spin Navigator using the View menu.

❼

Spectrum Graph. Displays the spectrum overlay as well as the simulation line and the currently selected spin definitions.

❽

Spectrum Thumbnail. Displays a thumbnail image of the current spectrum. You can also use the thumbnail to navigate the Spectrum View at various zoom settings.

❾

Status Bar. Displays the current cursor position in the units specified by the View > X Scale and View > Y Scale settings. Also displays information about recent user actions.


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Last modified: 30 Jun 2021