ACD/ChemAnalytical Workbook™ helps organizations centralize their analytical data, managing data from different techniques and formats within a single application. It allows users to create a database of analytical data, including LC/MS, GC/MS, 1D & 2D NMR, UV, and IR, and import, process, and interpret data from all major instrument vendor formats. The software connects structure(s) and interpretation information with spectra and chromatograms, enabling users to search the database using spectral, structural, textual, and numerical criteria. It facilitates reporting of all sample characterization results from one software interface. The software aims to improve data integrity by establishing data access and change permissions, ensuring that only approved users can modify data. Its search capabilities enable users to quickly find the data they need using chemical and spectral search parameters. Automation features increase productivity by monitoring instruments or data sources to sweep data and automate processing, interpretation, and storage. The software enhances data access and collaboration by making analytical knowledge available to users, storing human interpretation and knowledge gained from analytical experiments so data can be quickly understood and re-used. Live analytical data in the database can be reviewed, reprocessed, and re-analyzed, and chemical information (chemical structures, reactions, and schema) can be connected with analytical data to facilitate decision-making and retain experimental context. The software also simplifies report creation, allowing users to quickly create comprehensive multi-technique reports and customize report templates.

Features & Benefits

• Capture & Share Live Analytical Knowledge
  • Enables the storage and sharing of analytical knowledge gained from experiments, facilitating quick understanding and reuse of data.
• One Software Interface for Analytical Data
  • Assembles all analytical data in one place, regardless of the technique or instrument used.
• Improve Data Integrity
  • Establishes data access and change permissions to ensure only approved users can modify data.
• Easy Search and Find
  • Provides chemical and spectral search parameters to quickly find needed information.
• Automate to Increase Productivity
  • Monitors instruments or data sources to sweep data and automate processing, interpretation, and storage.
• Enhance Data Access & Collaborate Effortlessly
  • Makes analytical knowledge available to whoever needs it.
• Store Live Data with Chemical Context
  • Connects chemical information with analytical data to facilitate decision-making and retain experimental context.
• Report with Ease
  • Quickly create comprehensive multi-technique reports and customize report templates.
• Databasing
  • Handles 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.
• Processing & Analysis
  • Processes data with technique-specific tools: peak detect/peak pick, smooth, correct baseline, integrate, calculate peak areas, etc. Automates data processing if desired. Provides assisted spectral analysis and interpretation.
• Additional MS Tools
  • Detects peaks and generates extracted ion chromatograms (XICs), total ion chromatograms (TICs), and total absorbance chromatograms (TACs). Automates extraction of relevant chromatograms from structure/formula/mass. Provides automatic confirmation of mass/molecular formula. Interprets mass spectra based on assigned mass or chemical structure.
• Additional Optical Tools
  • Handles 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. Imports data from Bruker, JASCO, PerkinElmer, Shimadzu, Thermo Scientific (Nicolet, Galactic), and more. Offers advanced peak fitting for peak deconvolution.
• Other Techniques
  • Handles 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. Performs various X- and Y-axis conversions and data manipulation manually or automatically.