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ChemAnalytical Workbook

Database All Your Experimental Data

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ChemAnalytical Workbook Overview

Store & Share Live Analytical Data from Any Techniques and Data Format

ACD/ChemAnalytical Workbook helps you centralize your analytical data. Manage data from different techniques and formats, all in one application.

  • Create a database of analytical data—LC/MS, GC/MS, 1D & 2D NMR, UV, IR, and more
  • Import, process, and interpret analytical data from all major instrument vendor formats
  • Connect structure(s) and interpretation information with spectra and chromatograms
  • Search the database using a variety of spectral, structural, textual, and numerical criteria
  • Report all sample characterization results from one software interface

Capture & Share Live Analytical Knowledge

One Software Interface for Analytical Data

  • Assemble all your analytical data in one place regardless of technique or instrument used to gather it

Improve Data Integrity

  • Establish data access and change permissions so only approved users can modify data

Easy Search and Find

  • Say goodbye to searching in multiple systems to find the data you’re looking for. Chemical and spectral search parameters help you find the information you need quickly and easily.

Automate to Increase Productivity

  • Increase productivity through automation—monitor instruments or data sources to sweep data and automate processing, interpretation, and storage

Enhance Data Access & Collaborate Effortlessly

  • Make analytical knowledge available to whoever needs it
  • Store the human interpretation and knowledge gained from analytical experiments so data can be quickly understood and re-used by you and your colleagues

Store Live Data with Chemical Context

  • Live analytical data in the database can be reviewed, reprocessed, and re-analyzed with a double-click
  • Connect chemical information (chemical structures, reactions, and schema) with analytical data, so you can make decisions quickly and retain experimental context

Report with Ease

  • Quickly create a comprehensive multi-technique report
  • Customize report templates to suit your needs
  • Assemble publication-ready data using popular journal templates

Save related, interpreted analytical data together in one record.

Use database search to help identify structures. See overlaid results for easy comparison

Assistance with interpretation of IR spectra. Hover over a functional group and see the related peak highlighted. Drag and connect to assign.

Compare experimental and reference spectra for faster structure characterization

Process and analyze thermogravimetric data

How it Works

Analytical Data Management Made Easy

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  • 1 Import raw NMR, LC/MS, GC/MS, or other analytical data from any major instrument vendor
  • 2 Process and interpret the data with technique-specific tools
  • 3 Search the shared database to speed data analysis and structure identification
  • 4 Store results to the database with a few clicks
  • 5 Share & report your analysis
Customer Reviews

Customer Reviews

“In the short time I played with the IR tools I was able to get more out of the data than with the original instrument vendor software.”

Matthew Jones

“Having access to a reference database of fully interpreted analytical data means we don't have to solve the same structure multiple times. Quick identification of known compounds allows us to concentrate on investigating the unknowns. We can combine our data and simplify our workflow, enabling easy, centralized access to information for data mining.”

Dr. Zarko Kulic
Schwabe Pharmaceuticals

Product Features

Features of ChemAnalytical Workbook


  • Create database records that include analytical data; instrument metadata; chemical, biological and toxicological information; descriptive text notes; batch and project IDs; and storage of/links to associated documents (Microsoft Word, Excel and PowerPoint, Adobe PDF, text files, and more)
  • Import processed CDS data from all major vendors
  • Extensive support for data import and export
  • Use mathematical and logical operations to generate calculated values based on other data in the database record
  • Store single structures, reactions, and multi-step chemical schema
    • Manually or automatically create reaction maps for complex chemical processes and multi-step reactions

Data Entry and Manipulation

  • Standardize data entry forms with mandatory fields, drop-down lists, or checkboxes set to your specifications
  • Validate input against specified criteria
  • Merge, intersect, or compare databases
  • Customize and extend the functionality of your database with scripting


  • Search internally created libraries and commercial libraries in ACD/Labs format
  • Search by molecular structure (exact/substructure/similar); Markush structure using query atoms and bonds; peaks, spectra, or other spectral/chromatographic elements; text or numerical values; formula weight or range; and a variety of spectral searching capabilities (peak/exact/similar)
  • Search multiple data fields simultaneously
  • Query multiple databases at the same time
  • Save complex search queries to perform similar searches in other databases


  • Print reports directly from the database record
  • Create custom report templates
  • Export to Microsoft Office documents (Word, PowerPoint), and Adobe PDF

Enterprise-Level Tools

  • Define access levels for individual users or groups of users; restrict viewing, adding, deleting, and modification functions for databases, records, projects, components within reactions, and attached files
  • Search local and remote databases
  • Handle all analytical data—chromatographic (LC/MS, GC/MS, HPLC), mass spectral, 1D and 2D NMR, optical (Raman, IR, UV/Vis), thermal, gravometric, XRPD, and more
  • Process data with technique specific tools: peak detect/peak pick, smooth, correct baseline, integrate, calculate peak areas, etc.
    • Automate data processing if desired
  • Assisted spectral analysis and interpretation
    • Attach chemical structures to chromatographic peaks to evaluate consistency through color-coded ‘MS Match’
    • Evaluate spectrum/structure consistency using quantitative NMR Match Factor values
    • Use included databases to help structure identification
    • Optical databases: ST Japan IR Demo Library, IRDEMO, IR Assigned Polymers, and Raman Assigned Amino Acids
    • Chromatographic methods database (1444 HPLC/UHPLC and 275 GC methods with structure assignments)
  • Attach chemical structures and structure fragments to spectra and chromatograms
  • Visualize series of spectral and chromatographic data
  • Create comprehensive reports including annotations on chromatograms and spectra, method parameters, peak tables, formatted NMR multiplet reports, and more

Additional MS Tools

  • Detect peaks and generate extracted ion chromatograms (XICs), total ion chromatograms (TICs), and total absorbance chromatograms (TACs)
  • Automate extraction of relevant chromatograms from structure/formula/mass
  • Automatic confirmation of mass/molecular formula
  • Interpret mass spectra based on assigned mass or chemical structure

Additional Optical Tools

  • Handle a variety of optical techniques including infrared spectroscopy (IR, NIR, FIR, MIR, UV-Vis), absorption, Raman, reflectance, fluorescence, phosphorescence, circular dichroism (CD), and spectroscopic ellipsometry
  • Import data from Bruker, JASCO, PerkinElmer, Shimadzu, Thermo Scientific (Nicolet, Galactic), and more
  • Advanced peak fitting for peak deconvolution—model an experimental spectrum with a sum of analytical peak functions: Gauss, Lorentz, or mixed (Gauss and Lorentz). Peak positions, intensities, widths, and shapes (fraction of Lorentz function, in the case of the mixed model) are adjusted during iterative optimization to fit the calculated summary curve to points in the experimental spectrum.

Other Techniques

  • Handle a wide range of analytical data, including EELS (Electron Energy Loss Spectra), thermal analysis (DSC, DTA, TGA), DMA, calorimetry, titrimetric methods, voltametric methods, x-ray methods (powder diffraction, fluorescence, and photoelectron), ESR spectroscopy, and kinetics
  • Perform various X- and Y-axis conversions and data manipulation manually or automatically
Deployment/Integration Options

ChemAnalytical Workbook

The Original Analytical Data Management Software

Spectrus Manager JS

Analytical Data Management, Anywhere

Deployment Method Licensed, for local or cloud installation

ChemAnalytical Workbook is installed on individual computers or made available from an on-premises cloud installation.

Browser-based for greater accessibility

Spectrus Manager JS is made available from a central computer or server in your environment. Users log-in from their favorite web-browser.

Device Compatibility
Supported Techniques Broad support for all analytical techniques Support for xC/UV/MS and NMR data
Supported Data Formats See the formats supported by each product
Differentiating Features
  • Synchronized analysis of NMR data
  • Live user-friendly reporting
Deployment Size For 1-1000 users, or more For groups of 5 users or more

Compatible with All Your Instruments and Techniques

  • JEOL
More Reasons to Use ChemAnalytical Workbook

Why Choose Third-Party Software to Store & Share Analytical Data?

For your R&D, you choose the hardware that works best for each need. Often, that results in a lab full of diverse instruments from multiple vendors. Each has its own software interface for data processing and storage. Before you know it, you’re working with half a dozen systems to process and find the data being generated in your lab.

With ChemAnalytical Workbook you can:

  • Organize your analytical data into one repository—from one or more techniques and different data formats
  • Retain the analytical knowledge being generated on a daily basis
  • Process, re-process, and revise interpretations away from the instrument
  • Use chemically intelligent search terms to find data (structure, substructure, retention time, etc.)
  • Improve data access and ensure consistent information is made available throughout your team and organization
What's New!

What's New in ChemAnalytical Workbook v2023

  • Expansion of data types that can be exported to JSON format
  • Better management of record datasets
  • Expanded database search options and improved visualization of mass spectral search results
  • Improved peak naming for xC/UV/MS data—import from CDS, define your own, and more
  • Compensate for NMR tube variability by normalizing the solvent integral in qNMR studies
  • Include integral assessment in structure verification by NMR
Learn More about ChemAnalytical Workbook