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ACD/ChemAnalytical Workbook: Chromatography Functionality

  • Readily process chromatograms and assign structures to individual peaks

    Readily process chromatograms and assign structures to individual peaks

  • Display a series of chromatograms with distinct peak and structure data

    Display a series of chromatograms with distinct peak and structure data

  • Use algorithmic LC/UV peak matching to visualize peak tracking between experiments

    Use algorithmic LC/UV peak matching to visualize peak tracking between experiments

ACD/ChemAnalytical Workbook is a multi-technique analytical data processing and interpretation application that provides a number of chromatography-specific capabilities.

Processing & Interpretation

Chromatographic Library Searching

ChemAnalytical Workbook provides powerful database creation and searching capabilities. Store experimental records that include all relevant analytical data, and are searchable by a variety of structural, spectral and text-based parameters. For in-house databases, ChemAnalytical Workbook offers corporate knowledge-sharing by providing the ability to re-process and re-interpret data to help answer new questions.

A subset of the Supelco Applications Database (along with a number of other technique-specific content databases) is included with ChemAnalytical Workbook, allowing you to test these capabilities. This subset contains 1444 HPLC/UHPLC applications, and 275 GC applications (the majority include structures assigned to peaks).

Learn more about the chromatography applications databases available from ACD/Labs.

Complete list of supported file formats for all products.


Vendor Data Format Extension Comments
ACD/Labs ACD/Spectrus
ACD/SpecManager
*.spectrus
*.esp
Matrix a *.txt
Agilent 1100 Series LC/MSD Quad and Ion Trap Systems *.ms, *.yep UV, LC-UV and LC-MS
ChemStation, OpenLab ChemStation Edition *.D UV, LC/UV and LC/MS
Entire *.D folder should be used, may include ms, *.ch, *.uv files
EZChrom, OpenLab EZChrom Edition *.dat UV traces only
Requires vendor software on same computer
OpenLab CDS Data can be imported via Connect to2, or using an ACD/OpenLab CDS Add-on
Bruker and Agilent Agilent or Bruker LC/MS Ion Trap *.yep LC-UV and LC-MS
Bruker Compass
(accurate mass data)
*.D LC-MS, LC-UV, UV
Entire *.D folder should be used
MATLAB DSO a *.mat
Open Source ASCII a *.txt; *.prn; *.csv; *.asc
PerkinElmer  TotalChrom™ *.raw Import was supported via Connect to2 until ACD/Labs products v. 2018
Pic Solution    *.dat.csv LC traces
SCIEX Analyst *.wiff LC-UV and LC-MS
Shimadzu Corporation LabSolutions CDS Data can be imported via Connect to2, or using an ACD/LabSolutions CDS Add-on
LCMS-IT-TOF *.lcd LC-MS and LC-UV1
Requires vendor software on same computer
LCMSsolution *.qld LC-MS, LC-UV and UV traces
May require vendor software on same computer
Thermo Scientific Atlas PDA and DAD traces via Connect to2, or using an ACD/Atlas Add-on
Chromeleon 6 and 7 UV and LC-UV, via Connect to2, or using an ACD/Chromeleon Add-on
Generalized Analytical Markup Language Hierarchy (GAML) *.gaml LC-UV and LC-MS data
Xcalibur *.raw LC-MS, LC-UV and UV traces
Unidata netCDF *.cdf, *.nc LC-MS, LC-UV and UV traces
Waters Corporation Empower LCUV data *.arw LC-UV
Empower 2 and 3 UV, LC-UV and LC-MS traces, via Connect to2 or using an ACD/Empower Add-on
MassLynx *.raw LC-UV and LC-MS
Micromass OpenLynx *.rpt LC-UV and LC-MS
UNIFI v1.9.4 via Connect to2

a File export is also supported.
1 To import *.lcd files from version 5.42SP2, vendor software should be installed on the same computer.
2 Connect to utility requires vendor software on same computer. It doesn't work in Citrix.

CDS (Chromatography Data System) Support

Vendor Format RAW Processed Comments
Agilent OpenLab 2.5 (tested on 2.3, 2.4)
Agilent OpenLab ChemStation C.01.10*
Shimadzu LabSolutions CDS 1.4.7.2948** Requires LAIK module for CDS access
Thermo Atlas 8.3 (product version 9.00.0.10711)*** Atlas will be phased out by Thermo
Thermo Chromeleon 7.2.10
Waters Empower 3 FR5
Waters UNIFI 1.9.4

LC/UV/MS and LC/UV supported unless otherwise noted
* Processed data imported if OpenLab ChemStation and Spectrus Processor installed on same machine
** LAIK module is only required for LabSolutions that is installed as a DB CDS. The customer should have it installed if they have LabSolutions CDS.
*** Only single channel chromatograms

List of Features