What's New in ACD/ChemAnalytical Workbook

Version 2021

Version 2021 of ChemAnalytical Workbook adds new features including expanded data type support in database records, improved handling of complex molecules, and expanded functionality in database mirroring. We have also expanded data import capabilities, introduced data processing tools and improved existing functions. Read below for details and contact us for help upgrading your software.

Table of Contents

Improved Data Import

• We improved data import from:
• Shimadzu LabSolutions CDS—you can now import data via the Connect to External Application dialog box or the ACD/Labs/Shimadzu LabSolutions CDS Add-on
• Agilent OpenLab CDS—you can now select a whole folder or several files to import at once, via the Connect to External Application dialog box or the Add-on
• Thermo Chromeleon—you can now import LC/MS data, via the Connect to External Application dialog box or the Add-on

Refinements in Database Search Capabilities

Include Graphical Objects & Multiple Plots

• You can now represent large/complex molecules using graphical objects with defined formulas and modify them by attaching traditional chemical structures. The entire structure may be used in calculations and searches.



• Include multiple plots and charts to visualize datasets in records

Improved Search for Data Range Values and Molecules with Chiral Centers

• Improved definition of ranged values. Search results of ranged values are more reproducible (e.g., when searching for compounds with a melting point of 65°C, records sets with the following in the melting point field will now be returned: 50–100°C, <100°C, >50°C)
• Improved search for structures that contain chiral atoms with "&" and "or" enhanced stereo labels (where "&" denotes a racemic center and "or" denotes relative configuration). Previously the labels provided incomplete/incorrect search results. [+]



Query	Exact Search Results			Substructure Search Results
	A			F
	B			G
	C			H
	D			I
	E			J

In the search query, "or" labels indicate a search for the same relative chiral center configuration.

An exact search returns C and D as results. A and B are not returned since they have absolute stereo configuration, not relative. E is not returned because the centers have different relative configurations.

In a substructure search, only F–I are returned as results because those structures (can) have the same relative configuration as the query. J is not returned because it has a different relative configuration.

Server Side Improvements

• We added new capabilities to mirrored databases:
• Read/write access
• Ability to select records for mirroring
• Improved logging of transactions to the database, e.g., view all successful and failed user logins
• You can provide administrative privileges (to create, edit, and/or delete record sets) to LDAP users or groups

New Features for NMR Data Processing

Define Co-existing Rotamers in NMR Spectra

• You can now define and report co-existing rotamers. Select the rotamer peaks in your spectrum and identify them as rotamers. You can then adjust the proton ratios with 0.1H accuracy.



1H NMR (DMSO-d₆) δ: 8.47 (d, J=7.0 Hz, 0.4H rotamer), 8.18 (d, J=7.0 Hz, 0.6H rotamer)

Unfold Folded 2D Spectra to Get the True Position of Peaks

• You can now unfold folded 2D spectra along the F1 axis to reveal the correct positions of peaks

New Features for MS & Chrom Data Processing

Display Fragment Structures as Peak Annotations

• You can now annotate peaks with their associated fragment structures. This works with fragment structures assigned manually or via Auto Assignment.
• Find this option, and adjust structure size and style, in the MS Preferences or LC/UV/MS Preferences dialog box

Record and Automate Frequent Actions

• Record automatic and manual processing actions for LC/UV/MS data in the Recording Log. Stop and start recording by clicking Recording in the toolbar or by using the Recording Log dialog box.
• Automate actions by generating a script from actions saved in the Recording Log

Improved Features

Integrate All Peaks in Series of NMR Data

• In Group mode, view peak integral values for all spectra in a series

Access More Features by Converting Flat Chromatograms into Hyphenated Data

• Convert flat (single-channel) chromatograms into hyphenated data to access Projects, Table of Components, and other peak information. Make single-channel and multi-dimensional datasets have a consistent look in the Processor window and in reports.
• This option automatically appears during data import. It can also be activated manually after import.
• Previously, single-channel chromatograms could only be imported as flat chromatograms, which do not support features like the Table of Components

Improve Processing with More Tools and Options

• Subtract one DAD (diode array detector, LC/UV) dataset from another, e.g., you can correct a sample chromatogram and spectrum by blank subtraction
• We improved the peak detection algorithm, and added the Baseline Liftoff and Baseline Touchdown options, so you can refine the integration by moving the start and end points of the peak



• You can now annotate spectra with fragment losses (e.g., loss of HCl)