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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
Benefits

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 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 NMR spectra from the database 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
Takeda

“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

General

  • 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 data from >150 analytical instrument vendor file formats.
    Review the list of supported formats
  • 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

  • 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

Reporting

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

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 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

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

Compatible with All Your Instruments and Techniques

See All Supported Formats
More Reasons to Use ChemAnalytical Workbook

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

For your R&D, you’re choosing 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 v2021

Databasing

  • Include graphical objects and multiple graphs/plots in database records
  • Improved search for complex structures that use graphical structures, structures with chiral atoms, and ranged values (e.g. melting point 50-100 °C, <100°C, >50°C)
  • New capabilities for mirrored databases—read/write access and select records for mirroring
  • Better logging of database transactions

Processing & Analysis

  • Improved support for Shimadzu LabSolutions and Agilent OpenLab CDSs, and LC/MS data from Thermo Chromeleon
  • NMR—define co-existing rotamers, unfold folded 2D spectra, and integrate all peaks in series data
  • MS—annotate peaks with fragment structures and automate manual processing steps using the “Recording Log”
  • Chromatography—convert flat chromatograms into hyphenated data, subtract one DAD dataset from another, and an improved peak detection algorithm

Read the Full List of What’s New

Learn More about ChemAnalytical Workbook
Webinars

Digitalization of Analytical Workflows: Strategies for Success

In this first webinar of the series, we will share practical strategies for the digital transformation of analytical data. When…
Application Notes

A New Method for the Reliable Detection of 13C Multiplets of Fluorine Containing Compounds

Here we present an analysis method that reliably peak-picks and identifies multiplets in the 13C spectra of organic compounds. This…
Application Notes

Using Predicted 13C NMR Spectra with Open Resources for Structure Dereplication

The ability to quickly and reliably separate and identify active components in natural product mixtures “using bio-assay and/or mass spectrometry…
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