MS Workbook Suite Overview
One MS Software for All Your Mass Spectral Data Analysis and Management
ACD/MS Workbook Suite is an all-in-one package for MS data handling.
- Process MS, LC/MS, and GC/MS data acquired with instruments from any major vendor
- Auto-annotate peaks and associate them with compound structures
- Identify unknowns by deconvoluting spectra and searching databases for spectral matches
- Create easily shareable and searchable spectral databases
Benefits
Complete All Your MS Processing in One Place
Auto-annotate mass spectra
- Automatically annotate molecular, fragment, and adduct ion peaks
- Better understand your spectra and sample
Identify compounds in complex samples
- Deconvolute your LC/MS and GC/MS spectra in two clicks
- Identify known compounds, or putatively identify unknowns by searching commercial and proprietary libraries
Confirm compound identity
- Increase confidence in your structure assignment
- Compare predicted fragment ions to the experimental spectrum, and see the highlighted matches.
Connect mass spectra to chemistry
- Don’t lose the context of your data. Connect peaks to structures, so you’ll immediately know what you’re looking at when you come back to your files in the future
Build your own database
- Build a spectral database from all of your organization’s data, no matter what hardware it was collected on
- Everyone can find and reuse prior work, and discover if new unknowns match previous hits
- 1 Import MS, LC/MS, and GC/MS data from any major instrument vendor
- 2 Deconvolute TICs into component XICs in two clicks
- 3 Auto-assign spectral peaks to predicted mass fragments
- 4 Automatically annotate mass spectra to mark molecular and adduct peaks
- 5 Search spectral databases for any unknown component
- 6 Report your results and upload them to a shared database
Customer Reviews
Product Features
Features of MS Workbook Suite
- Deconvolute LC/MS and GC/MS total ion chromatograms
- IntelliXtract algorithm uses unique ion-thread technology to extract components
- Automatically associate component mass spectra with each extracted peak
- Detect components present at trace concentrations and distinguish co-eluting peaks
- Screen for known compounds with the IntelliTarget algorithm
- Identify expected components even at low concentrations or in complex samples
- Identify known unknowns with the Intelligent Component Recognition workflow
- Screen experimental MS spectra against internal or commercial libraries (e.g., Wiley, NIST)
- Color-coded match-quality indicators rate matches by consistency of theoretical isotopic pattern with experimental data
- Generate molecular formulae from molecular ion mass-to-charge values
- See the full list of sample components in the Table of Components, including each compound’s retention time, mass-to-charge, structure (if available), mass spectrum, fragment ions, hit-quality indicators, and more
- Import files in all major instrument-vendor formats
Review the list of supported formats - Detect chromatographic peaks automatically
- Adjust integration and peak-detection options or manually detect peaks to suit your data
- Assign chemical structures to chromatographic peaks (including Markush structures for ambiguous assignments)
- Add tags to spectral features, such as isotopes, adducts, multimers, fragments, and more
- Subtract average spectra from a total ion chromatogram, or subtract one mass spectrum from another, to remove background signals
- Analyze data for neutral loss
- Generate neutral-loss spectra
- Search for peak pairs with a fixed mass difference
- Simulate mass spectra from a molecular formula, accounting for isotopic pattern
- Automate routine processing via macros
Quantify your LC/UV/MS data samples based on TIC (mass of compound), DAD (auto-extracted wavelength), or flat chromatogram (specific wavelength).
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
- Predict MS fragmentation pathways based on established literature rules
- Estimate fragments for molecules containing up to 255 non-hydrogen atoms
- Get results tailored to your experiment with extensive filtering options. Filter by:
- Positive or negative ionization
- Common fragmentation reactions (resonance reactions, ring formation, and hydride shift)
- Distonic-ion formation (hydrogen shift, double-bond cleavage, triple-bond cleavage, saturated-ring cleavage)
- Type of bond cleaved (acrylic, non-aromatic, C-het aromatic, C-het cyclic)
- Hydrogen rearrangements, skeletal rearrangements, oxygen loss, and neutral losses
- View the results as a fragmentation tree
- Review the prediction rules to learn about the mechanics behind fragmentation
- Assign predicted fragment structures to peaks in an experimental spectrum
- Create fully searchable, live databases containing spectra, chromatograms, spectral assignments, annotations, text notes, and more
- Link associated documents (e.g, .docx, .xlsx, .pptx, .pdf, .txt)
- Search databases by spectral, method, structural, and text parameters
- Store your search history to rerun searches in multiple databases
- Customize your database functions with scripting
- Export data and analysis as customizable reports
- Expand your analytical understanding by viewing data from different techniques side-by-side
- Import data from NMR, IR, and more. See all supported data formats
- Analyze data:
- NMR: Fourier transform, calibrate, peak pick, integrate, and analyze multiplets
- Optical techniques: Correct baselines, detect peaks, and smooth
- Automate basic processing workflows