ACD/Labs Software for Enabling Enterprise Integration

Transcription

C h e m i s t r y
D e v e l o p m e n t
A C D / L a b s
205
NMR
A d v a n c e d
ACD/MolX
ACD/SpecX
ACD/Mol2Gif
UV IR
Curve
Chrom
Enterprise
Databasing
Drawing
ACD/Structure Drawing Applet
ACD/ChemCoder SDK
PhysChem
Server Applications
ACD/Web Librarian
ACD/Workflow Manager
ACD/SpecManager Enterprise
ACD/ChemFolder Enterprise
ACD/Automation Server
ACD/Labs Predictors for Intranets
Third-Party Integration
ACD/Labs Add-ins for ISIS
ACD/Labs Extension for ChemDraw
ACD/NuGenesis Integration
Integration Software Components
ACD/Web Librarian Web Services
Naming
Software Integration
MS
Enterprise Solutions and
Tel: (416) 368-3435 • Fax: (416) 368-5596 • Toll Free: 1(800) 304-3988 • [email protected] • www.acdlabs.com
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A d v a n c e d
C h e m i s t r y
A C D / L a b s
Meeting the Needs of Today’s Scientific
Enterprise
Today’s scientific enterprise seeks to unite information. With a plethora of analytical
techniques and a multitude of instrument vendors supporting the science, it is critical to
unify data into one platform for analysis. Such amalgamation allows an organization
to benefit from reusing data accumulated in different departments, and realize
significant time- and cost-savings through the near-instant access to legacy information
and knowledge. Furthermore, this unification provides a means of promptly delivering
results to key decision makers.
With over twelve years of providing solutions for the industrial chemical and analytical
laboratory, Advanced Chemistry Development, Inc., (ACD/Labs) has acquired a deep
understanding of an enterprise’s needs. We are uniquely positioned to provide
solutions for ChemAnalytics by integrating chemistry with analytical data, and
delivering the results to targeted groups within an organization. We provide tools to
mesh organizational workflows, tracking chemical structures and samples, with
analytical data and related documents to create an integrated and structurally enabled
sample management system. ACD/Labs Enterprise products also enable easy serverbased deployment of chemical prediction and database searching, as well as browserbased access to structural and analytical databases. Our software components help
integrate ACD/Labs products with different third-party applications, enabling chemists,
analysts, and scientists within the enterprise to organize and interpret analytical data,
integrate and store results for future reference, and share knowledge with other
members of the organization. We offer true integration of analytical chemistry
information at the enterprise level.
Who is it for?
• Organizations looking to integrate information, reuse experimental results, connect
different forms of data, and communicate results effectively to enable collaborative
science
ACD/Labs software is compatible with many popular third-party applications, and can
be built into customers' in-house infrastructure.
Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing and Databasing • Enterprise Solutions
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Table of Contents
Page
208
Design workflows and create an enterprise level analytical
and sample management system
211, 212
Give multiple users access to structure and reaction databases
214
Enable automation of analytical data processing,
storage and distribution
215
Look-up and predict chemical and spectral information
via an intranet
217
Access the power of ACD/Labs tools from other
chemical drawing packages and databases
218, 220
Integrate with an archiving system
221
Turn your molfiles into various chemical and image files
221
Embed chemical drawing and spectral processing capabilities
into your custom built applications
222
Add barcoding capability to your custom applications
223
Databasing
Drawing
Naming
PhysChem
Chrom
Curve
UV IR
MS
Access analytical results stored on enterprise systems
via a standard Web browser
NMR
Enterprise Solutions and Software Integration
this catalog are trademarks or
registered trademarks of their
respective holders.
Enterprise
All product names throughout
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ACD/Labs ActiveX Components
l o p m e n t
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ACD/Web Librarian
A C D / L a b s
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ACD/NuGenesis Integrat
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ACD/Web Librarian Web
View and search local and remote ACD/Labs databases using a standard Web browser.
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ACD/Mol2Gif
ACD/Structure Drawing A
With ACD/Web Librarian, chemists and analysts can optimize their
their research and analysis, but also eases information retrieval and
valuable time and resources by gaining unified access to structures
creates an efficient work environment in order to make effective
spectra collected
throughout the enterprise. Data is displayed and
and
ISIS
Integration
mission-critical decisions.
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maintained in a centralized repository that is accessible to authorized
members of the organization via a Web browser. Furthermore, Web
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ACD/Labs
Add-ins
ISIS
provides a collaborative
frameworkfor
for sharing
analytical
Librarian
record data to ensure that accurate, up-to-date information is
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ACD/I-Lab: Intranet Edition
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ACD/ChemCoder SDK
Unlike desktop-based programs, Web Librarian only requires a single
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ACD/SpecManager Ente
installation on a corporate server. Such an arrangement not only
saves time and money for your organization through effortless
deployment, but also virtually eliminates desktop maintenance issues.
available to all members of a project team. This not only speeds up
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ACD/ChemFolder Enterp
View Databases
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Start
your Internet browser to gain unified
ACD/MolX
access to databases and files in a variety of
electronic formats.
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ACD/SpecX
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ACD/Web Librarian supports
over 130 file formats:
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Supported Database Formats
ACD/Labs spectral databases
ACD/Labs PhysChem databases
ACD/ChromManager
ACD/Labs
chemical databases
MDL ISIS databases
Supported Analytical Formats
ACD/Mol2Gif
ACD/Labs
Spectrum
Thermo Galactic SPC
ASCII, NetCDF, JCAMP
All of the file formats supported by
ACD/SpecManager (Agilent, Bruker,
Dionex, FOSS, Hitachi, JASCO, JEOL,
MDS Sciex, Ocean Optics,
PANalytical, PerkinElmer, Shimadzu,
TA Instruments, Tecmag, Thermo
Scientific, Varian, Waters, and more)
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Enterprise
View ACD/SpecManager databases and
other ACD/Labs data in a Web browser.
View spectra, chromatograms, tables,
and their corresponding structures
using scalable pop-up windows.
Design the view that best
displays the results you want to
examine, or design multiple
views of the same data set.
Available frame types include:
Spectrum, Spectrum Parameters,
Structure, User Notes, User Data,
Plates, Tree, Graph, Filters, and
Tables.
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Supported Chemical Formats
MDL molfile, SDfile, SKC, rxnfile
ACD/ChemSketch
ChemDraw
Supported Document Formats
Adobe Acrobat, HTML
Microsoft Word, Excel, PowerPoint
ACD/Web Librarian
supports hyphenated
data and linked
documents
The Plate view allows users
to easily visualize and
manage multiple records
containing structures,
spectra, and other data.
Display and search records with multistage
chemical reactions. Note that each
element of the reaction may have its own
set of data associated with it.
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ACD/Web Librarian continued...
NMR
Search Data and Retrieve Results
The structural search can be
conducted by:
• Exact Structure
MS
• Structural Similarity
• Substructure
• Subreaction
• Exact Reaction
• Analytical Data Type
• Record Note
Search by structure, substructure, or
structural similarity within database
records, reaction records, files, and
directories.
Search through the broad range of parameters,
the specific variety of which depends on the
database type.
• Formula
Curve
The list of auxiliary parameters
depends on the database type.
You can define your query to
search by:
UV IR
• Markush Structure and Substructure
• Formula Weight
Chrom
• Spectrum Parameters and User
Data (including the use of Boolean
operators)
• Peak Parameters
• Spectral Properties
PhysChem
• Name
• Reference
• Note
• Mass
• Solvent
Deliver your query structures in numerous formats. ACD/MolX, in conjunction with the
desktop-based ACD/ChemSketch, provides you with advanced drawing capabilities. The
built-in ACD/Structure Drawing Applet allows you to load/save structures or reaction
schemes in CambridgeSoft ChemDraw and MDL (molfile, rxnfile) formats.
Use the multi-database search to
find data in several databases
without opening any of them.
Enterprise
Databasing
Filters can be applied to perform multiple
structural searches. Shown are two subsequent
searches for two different structural fragments:
a benzene ring query, followed by a search for
an OH- group in an Ortho position.
Drawing
Naming
• Technique
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ACD/Web Librarian continued...
Generate Professional Reports
Easily generate compelling reports of your findings in any of these
document formats: ACD/ChemSketch, HTML, Microsoft Word or
PowerPoint, and Adobe PDF. Reports are fully customizable through
the use of ACD/ChemSketch templates.
Please refer to our web site
for technical specifications
www.acdlabs.com/weblibrarian/
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Ensure Security and Convenient IT Administration
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ACD/Web Librarian provides powerful tools to safeguard valuable
enterprise data. Available security features include Secure Sockets
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Layer
(SSL) support, login/password encryption,
enhanced predefined
ACD/Automation
Server
authentication, and registration control.
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Use the power of ACD/Web Librarian technology within your custom application.
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ACD/Web Librarian Web Services is developed for applications that
ACD/Web Librarian Web Services provides a platform-independent
require the ability to search and view spectra and chemical structures,
XML Web Service using SOAP (Simple Object Access Protocol) over
stored
as files or in our ACD/Labs databases,
with your own user
ACD/ChemCoder
SDK
HTTP, running under Microsoft Internet Information Services (IIS).
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interface.
ACD/Web
Librarian can
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ACD/SpecManager
Enterprise
be used to view and
search MDL ISIS
ACD/ChemFolder
Enterprise
databases
directly, via a
browser interface
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For more information and system requirements, please visit our Web site at www.acdlabs.com/wlws/
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e n t
A C D / L a b s
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NMR
Design custom workflows and integrate with databasing applications to
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ACD/Automation
Server
manage
analytical data and samples.
ACD/Workflow Manager enables you to:
Database Server
Software:
• Oracle 9i or Oracle 10g
• ACD/SpecManager Enterprise
Platforms:
• Windows 2000 or 2003 Server
• Create forms for documenting sample information during the execution of the workflow
• Organize automated
processing of analytical data by integrating workflow execution with the
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Services
MS
Minimum
Technical RequirementsIntegration
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ACD/NuGenesis
• Design the workflow logic of a sample management system
server-side analytical databases via ACD/Web Librarian and ACD/SpecManager Enterprise
UV IR
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Client
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Administrative Features
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• Actions, notifications, diagrams, states, and
forms for a particular workflow are grouped
into project(s). Creation of the LIBRARY
project is possible to simplify future design
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• The design process in ACD/Workflow
Manager consists of defining a set of entities
for each of the dynamic objects recognized
in the system. Upon completion, the
workflow is saved to an Oracle-based data
storage
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Note:
• Processor requirements will vary by
application
• Disk space requirements for user data files
will vary by application
Please refer to our web site for technical
specifications on latest versions of the software.
ACD/Labs Professional
Services
See Pg. 225
Devise the workflow of sample analysis,
and develop all of the necessary forms
and actions for its execution. The shown
project contains the following folders:
• Actions
• Checks
• Notifications
• Diagrams
• States
• Forms
• All actions performed on either a workflow
or a sample are logged to an audit trail and
can be reviewed at any time
Our software experts will
work with you to design
the appropriate
workflows and consult on
software integration
For more information and system requirements, please visit our Web site at www.acdlabs.com/workflow/
Chrom
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PhysChem
Integrate with ACD/Web Librarian
and ACD/SpecManager Enterprise
to create a complete analytical
data and sample management
system for your organization. An
additional Documents Manager
module is available for document
storage and retrieval.
Naming
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Drawing
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Databasing
• SVGA color monitor, resolution 1024x768 or
higher
• 50 MB for installation of the licensed fullfeatured version
• 512 Mb or more of RAM
• Fast Ethernet (100 Mbps is recommended)
TCP/IP network access to the ACD/Web
Librarian server
• DVD-ROM drive or network folder for
installation
Software, ACD/Web Librarian client
• Microsoft Windows 2000 (SP 4) or XP
Professional (SP 2)
• Microsoft Internet Explorer version 5.0 or
higher
• Java Plug-in version 1.4.0 or higher can be
downloaded and installed automatically
Software, ACD/SpecManager Enterprise client
• Microsoft Windows 2000 (SP 4) or XP
Professional (SP 2)
• Oracle Net8 for Windows 98/NT or better
Curve
Hardware
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SDK
• ACD/ChemCoder
1 GHz Pentium III or higher compatible CPU
Enterprise
w
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ACD/ChemCoder SDK
r y
A C D / L a b s
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Create a global resource of analytical data for the world of chemistry.
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In laboratories the world over, organizationally-valuable analytical
data still resides in notebooks and in the vast amounts of expert level
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knowledge and experience of our analytical scientists. Whilst the tide
of productivity and efficiency is challenged repeatedly to reduce
research and development (R&D) costs, there can only be so many
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avenues where these improvements can be made. How can an
organization make the analytics process more cost effective, retain a
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higher degree of Analytical Intellectual Property, and allow personal
expertise to become available to the whole organization?
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Minimum Technical Requirements
Database Server
Software
• Oracle 9i or Oracle 10g
SpecManager Enterprise uses Oracle clients (Net8) to access
databases. Oracle InterMedia Text is required for context
search by User Notes (optional)
Platforms:
• Windows 2000 or 2003 Server
• Sun Solaris 5.8 and 5.9
• HP-UX 11.11
Build spectral and chromatographic databases,
complete with chemical structures, accessible
by multiple users within your organization.
ACD/SpecManager Enterprise meets the core requirements
for enabling such an approach:
• Electronic storage of analytical results
• Fast and flexible access to the processed analytical data, results,
and reports
• Flexible search engines including structure searching within reports
Client
Hardware
• 1 GHz Pentium III or higher compatible CPU
• SVGA color monitor, resolution 1024x768 or higher
• From 10 MB to 4 GB disk space for installation of
ACD/Labs software. The total size of the installation
package depends on the programs included
• 512 MB or more of RAM
• Fast Ethernet (100 Mbps is recommended) TCP/IP network
access to the ACD/SpecManager Enterprise server
• DVD-ROM drive or network folder for installation
Software
• Microsoft Windows 2000 (SP 4) or XP Professional (SP 2)
• Oracle Net8 for Windows 98/NT or better
• A perpetual, subscription, or trial license of ACD/Labs
software (complete with certificate registration numbers)
Note:
• Processor requirements will vary by application
• Disk space requirements for user data files will vary by
application
Please refer to our web site for technical specifications on latest
versions of the software.
• Information System-to-Information System connectivity allowing
information sharing of critical meta data, spectral, and structural
information
• Configurable user privileges to read, write, modify, and delete data
• Access to the stored information through Web client functionality
for users with read-only and reporting access (requires ACD/Web
Librarian)
• Access to the original raw data files, processed data files, and
reports, plus the reprocessing of stored information
Available as:
ACD/MS Manager Enterprise
ACD/1D NMR Manager Enterprise
ACD/2D NMR Manager Enterprise
ACD/UV-IR Manager Enterprise
ACD/Curve Manager Enterprise
ACD/ChromManager Enterprise
and as a combination of the above modules
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an analytical database at the core of the solution, which can be
directly integrated with all the spectroscopy data types of the
ACD/SpecManager portfolio. A single database record, for example,
ACD/SpecManager Enterprise includes:
ACD/Labs Processor (1D NMR, 2D NMR, MS,
Chrom, UV-IR, or Curve)
can consist of a chromatogram with individual chromatographic
ACD/Labs SpecDB Database Local module
peaks linked to all supporting spectroscopic data, e.g., MS, UV, IR, and
ACD/Labs SpecDB Database Enterprise
module
NMR. This hierarchical approach to analytical data storage provides a
MS
ACD/SpecManager Enterprise, based on an Oracle platform, features
NMR
ACD/SpecManager Enterprise continued...
strong framework for organizations to build analytical data reference
UV IR
systems that can store data from a "work-in-progress" to finalized,
approved reference status. The database may be mined in a variety of
ways using a mixture of search types, including structural, structural
data may also be made available through our additional Web client
technologies (ACD/Web Librarian and ACD/Web Librarian Web
Services) to those remote users who do not require update privileges,
which allows this information to be made available in a cost effective
View ACD/SpecManager
Enterprise databases
through a browser
interface with ACD/Web
Librarian
See Pg. 208
Chrom
from within the individual data type processing environments. The
manner with minimal IT and Informatics overhead.
For more information and system requirements, please visit our Web site at www.acdlabs.com/specenterprise/
Enterprise
Databasing
Transfer database records to and
from conventional (local)
ACD/SpecManager databases.
Drawing
Naming
ACD/SpecManager Enterprise delivers
the advanced search capabilities of
ACD/SpecManager in an Oracle
database environment.
PhysChem
contents of the database can be visualized, reprocessed, and updated
Curve
similarity, sub-structural, user data, meta data, and spectral. The
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v e l o p m e n t
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Enable multiple users to work with chemical structure and reaction databases simultaneously
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through a client-server architecture version of the ACD/ChemFolder application.
ACD/ChemFolder Enterprise is designed to work with both local and
structure, substructure, structure similarity, reaction, subreaction,
server-based databases, as well as extend the ChemFolder application
alphanumeric user data, and meta data, or with a combination of
to allow multi-user access to chemical and reaction databases
search methods. ChemFolder Enterprise takes the strengths of the
through a three tier client-server architecture. Each project, record,
ChemFolder application and extends the architecture to deliver the
and component of a reaction or biotransformation pathway offers
same flexibility to an enterprise.
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multiple levels of access control. Project-based permissions for the
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creation and deletion of individual records are also available. Remote
databases can be searched in a number of flexible ways including
ACD/ChemFolder Enterprise includes:
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ACD/ChemFolder
ACD/ChemFolder Enterprise Server
Access Databases
Globally
Access to
Project A
ACD/ChemFolder Enterprise is available for Oracle
and Postgre SQL
Viewing and Searching
Access
ACD/ChemFolder chemistry
databasing software
Access to
Project B
Full Database
Access
See Pg. 198
Client Part
Application Server Part
Database Server Part
Hardware
• 1 GHz Pentium III or higher compatible CPU
higher
• 50 MB for installation of the licensed fullfeatured version
• 512 MB or more of RAM
• Fast Ethernet TCP/IP access to
ACD/ChemFolder Enterprise Application Server
• DVD-ROM drive or network folder for
installation
Software
• Windows 2000 (SP 4) or XP Professional (SP 2)
• A perpetual, subscription, or trial license of
ACD/Labs software (complete with certificate
registration numbers)
Hardware
• 2 GHz or higher Pentium-compatible CPU
higher
• 50 MB of disk space for installation of the
licensed full-featured version of
• 1 GB of RAM
• DVD-ROM drive for installation
• Fast Ethernet (100 Mbps recommended)
network access to a database server (if
necessary)
Software
• A perpetual, subscription, or trial license of
• Microsoft Windows 2000 (SP 4), XP
Professional (SP2), Server 2000 (SP 4), or Server
2003 (SP 1)
• Oracle Net8 for Windows (for ChemFolder
Software
• Oracle 9i or
• Postgre SQL 8.1.4 database server (Postgre
SQL database server is provided inside the
ACD/ChemFolder Enterprise for Postgre
installation package)
Note:
• Processor requirements will vary by
application
• Disk space requirements for user data files will
vary by application
Please refer to our web site for technical specifications
on latest versions of the software.
Enterprise Server for Oracle)
C h e m i s t r y
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Automate ACD/Labs processing, silently and effectively, without user intervention.
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Many analytical processing, storage, and reporting tasks can be
ACD/Automation Server is an automation
qualified as routine, batch, or requiring minimal user intervention.
software robot; features include:
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NMR
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automated environment using ACD/Automation Server, significantly
• Minimal downtime
boosting laboratory productivity and efficiency.
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ACD/Structure Drawing Applet • Minimal maintenance
MS
ACD/Web
Librarian
Web
Services
ACD/Labs
enables this classification
of tasks to be
handled in
a fully
• 24 hours, 7 days a week, 365 days a year processing capabilities
• Extensive instrumentation type and raw data compatibility
• Remote directory scanning
• File handling capabilities—move, copy, delete, import, export, and
renaming
UV IR
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ACD/ChemCoder SDK
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ACD/SpecManager Enterprise • Custom scripting
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• Data type driven processing requirements
• Automated report generation
• Automated database population
• Configurable error logging
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PhysChem
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Chrom
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• Process-driven decision-making capabilities
Curve
• Custom application development interface
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Enterprise
Databasing
Drawing
Naming
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ACD/Automation Server continued...
Today, open-access technologies permeate routine analytical work
Application Examples:
within laboratories, allowing processing tasks to be undertaken in a
time- and user-efficient manner. Whilst effective in processing one
• Open-Access Laboratories
type of data from one type of instrument, these technologies often
• Metabolism Analytical
Laboratories
lack the extensibility and flexibility to span multiple instrument types
and techniques. Additionally, most solutions lack an application
See Pg. 228
development interface and user-driven functionality extensions that
can be utilized by IT and Informatics groups.
ACD/Automation Server is designed to operate fully unattended,
recognizing instrument and data types and executing a series of
predefined processing tasks. Processing and execution scripts
Server
integrate directly to the Macro and ChemBasic capabilities of the
ACD/SpecManager portfolio of products. Augmented with fully
programmable scripting abilities using C++, Pascal, Basic, and Java,
this software enables IT and informatics personnel to create thirdparty applications that integrate directly with ACD/Labs technologies.
Processed data can be reported in hardcopy with the electronic
version added to a database which in turn can be searched, viewed,
and reported using either desktop-driven processing and data
manipulation interfaces or Web client visualization and reporting
using ACD/Web Librarian or ACD/Web Librarian Web Services
developer’s API. If spectrometrists that have access to the processing
environment need to update the results of the automation server
processing output, they can retrieve the data from the database,
perform all necessary tasks, and then update the original record in the
database with the modified results. Once data is updated into the
database, this information is available directly for viewing and
Hardware
• 2 GHz Pentium IV or higher compatible CPU
• SVGA color monitor, resolution 1024x768 or higher
• 1 GB of RAM
• A DVD-ROM drive for installation
• Fast Ethernet (100 Mbps) network access to
ACD/SpecManager Enterprise database server (if it is
installed on a different server)
• 1 GB local disk space for installation and log files
Software
• Microsoft Windows 2000 (SP 4), XP Professional (SP2),
Server 2000 (SP 4), or Server 2003 (SP 1)
Optional:
• Microsoft Word 2000 or 2002, Adobe Acrobat
version 4.0 or higher for report generation in DOC
and PDF formats. Template reports in PDF format can
be generated without Adobe Acrobat installed
• Oracle Database 8.1.x client. This component is
optional and required only when accessing
ACD/SpecDB SQL databases
reporting by any chemist or client with viewing access.
Example
solutions
ACD/Automation
that
Server
have
been
implemented
include
mass
spectral
using
compound
confirmation and purity assessment, automated NMR compound
verification, and automated analytical reference library generation.
Note:
• Processor requirements will vary by application
• Disk space requirements for user data files will vary
by application
Please refer to our web site for technical specifications on
latest versions of the software.
ACD/Web Librarian,
See Pg. 208, 210
For more information and system requirements, please visit our Web site at www.acdlabs.com/automationserver/
A C D / L a b s
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Deploy NMR and PhysChem property prediction, nomenclature generation, and database search
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ACD/Workflow
Manager
services
via your corporate
intranet. Enabled by ACD/I-Lab: Intranet Edition.
NMR
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It can be an IT specialist’s nightmare to deploy desktop software for a large organization. Implement I-Lab directly on single or multiple servers
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Desktop Product
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ACD/NuGenesisPredict
Integration
logP values, and search a database of over 18,000 structures with
ACD/LogP DB for Intranets
experimental logP values
Predict pK values from chemical structures, and search the database of
ACD/pK DB for Intranets
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ACD/Web Librarian
Web Services
experimental pK values containing over 15,000 structures
a
a
ACD/LogP DB
ACD/pKa DB
a
ACD/Boiling Point for Intranets
Predict Boiling Point, Vapor Pressure, and Enthalpy of Vaporization
ACD/Boiling Point
ACD/LogD Suite for Intranets
a
a and logP databases of
experimental values. Also includes prediction of Adsorption Coefficient and
Bioconcentration Factor
ACD/LogD Suite
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Predict logD, logP, and pK values. Search the pK
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ACD/ChemCoder SDK
ACD/LogD Sol Suite for Intranets
ACD/LogD Sol Suite
Predict logD, logP, aqueous solubility, and pKa values. Search the pKa,
solubility, and logP databases of experimental values. Also includes prediction
of Adsorption Coefficient and Bioconcentration Factor
UV IR
Brief Description
Curve
MS
and
access ACD/Labs’ prediction and database
search services via your enterprise intranet page or portal, avoiding all of the potential hassles!
ACD/Automation
Server
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ACD/CNMR Predictor
ACD/HNMR for Intranets
Predict 1H NMR spectra
ACD/HNMR Predictor
ACD/FNMR for Intranets
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Predict 19F NMR spectra
ACD/FNMR
ACD/PNMR for Intranets
Predict 31P NMR spectra
ACD/PNMR
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ACD/NNMR for Intranets
Predict 15N NMR spectra
ACD/NNMR
Search the 13C NMR database containing over 165,000
structures with experimental data
ACD/CNMR DB
Search the 1H NMR database containing over 165,000
ACD/HNMR DB
Search the 19F NMR database containing over 14,000
ACD/FNMR DB
ACD/PNMR DB for Intranets
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Search the 31P NMR database containing over 22,000
ACD/PNMR DB
ACD/NNMR DB for Intranets
Search the 15N NMR database containing over 8000
ACD/NNMR DB
ACD/IUPAC Name for Intranets
Generate chemical names according to IUPAC guidelines
ACD/Name
ACD/INDEX Name for Intranets
Generate Index names according to CAS rules
ACD/Name
ACD/Name to Structure for Intranets
Generate structures from chemical names
ACD/Name
ACD/CNMR DB for Intranets
E
ACD/HNMR DB for Intranets
E
ACD/FNMR DB for Intranets
You can test out the capabilities of ACD/I-Lab: Intranet Edition on our Web site, where
this platform was used to enable ACD/Labs Online access to our latest predictors and
databases: http://ilab.acdlabs.com/
Read more about
ACD/Labs Online
See Pg. 191
PhysChem
Predict C NMR spectra
ACD/CNMR for Intranets
E
ACD/ChemFolder
Enterprise
Naming
Predict aqueous solubility, and search a database of 5000 experimental values ACD/Solubility DB
Drawing
ACD/Solubility DB for Intranets
Chrom
E
Databasing
s
C h e m i s t r y
Enterprise
w
A d v a n c e d
218
A d v a n c e d
C h e m i s t r y
E
A C D / L a b s
E
ACD/Labs Predictors for
Access the speed and accuracy of ACD/Labs within MDL ISIS/Draw, ISIS/Base, and ISIS/Host.
E
E
Get the best of both worlds. ACD/Labs Add-ins for ISIS are designed to
bring the power and precision of ACD/Labs algorithms to MDL ISIS users.
E
ACD/I-Lab: Web-based Predictions
E
E
E
E
ACD/Web Librarian
E
E
ACD/Mol2Gif
E
E
ISIS Integration
E
ACD/ChemCoder SDK
“Step Into ACD/Labs”
“To and from ACD/Labs"
This mode transfers chemical structures
to the selected ACD/Labs program (e.g.,
ACD/pKa DB) and calculates the
appropriate property for the structures in
the ISIS application. The user may work
with the calculated data within the
ACD/Labs interface.
This mode transfers chemical structures
to the selected ACD/Labs program,
ACD/SpecManager
Ente
processes the molecular structures, and
returns the predicted or processed
results back to the ISIS interface,
ACD/ChemFolder
Enterp
transparent to the user.
E
E
E
E
E
ACD/MolX
E
E
ACD/SpecX
E
Generate accurate IUPAC
E
ACD/SpecManager
Enterprise
E
and CAS-type Index names
in seconds within ISIS/Base
and ISIS/Host. Results can
ACD/ChromManager
be updated into the source
database.
E
E
ACD/Mol2Gif
Accurately predict PhysChem properties,
as well as macroscopic properties, for
compounds. Create a database in
ISIS/Base or ISIS/Host of your lab's
measurements and improve the
accuracy of prediction by training the
system with your own compounds.
Enterprise
E
E
ACD/Labs Add-ins for ISIS/Base and ISIS/Host
have been integrated into one suite. Now you
can process and manage experimental spectral
data for your local or remote databases within
one application.
A d v a n c e d
C h e m i s t r y
A C D / L a b s
219
NMR
ACD/Labs Add-ins for ISIS continued...
ACD/Labs Add-ins for ISIS are compatible with the new features and
lookup services, as well as improved algorithms used in the analysis
and prediction of compounds.
Download freeware 3D Viewer
for ISIS/Base and ISIS/Draw:
www.acdlabs.com/download/3disis45.html/
With the Add-ins for
ISIS, you can use
ACD/Labs software to:
• Process and manage experimental spectral
data
• Predict 1H NMR and 13C NMR spectra
• Predict 15N, 19F, and 31P chemical shifts and
coupling constants
UV IR
including the latest versions of databases used in predictors and
MS
enhancements of the current version of ACD/Labs desktop products,
• Calculate pKa, logP, logD, solubility, polar
surface area, freely rotatable bonds,
bioconcentration factor, adsorption
coefficient, and boiling point
Curve
• Predict 2D NMR spectra
• Generate structures from chemical names
• Search through ACD/Labs’ ChemFolder,
PhysChem, Dictionary, assigned NMR, and
SpecManager (Local and Oracle) databases
• Run any ACD/Labs calculation without
creating any new fields in ISIS/Base and
ISIS/Host
PhysChem
• Generate IUPAC and CAS-type Index names
Chrom
• Customize the “Rule of 5” alerts
Drawing
Enterprise
Databasing
Improve 15N, 19F, and 31P NMR chemical shift
predictions using training databases, and
display and store the calculated data, along
with the spectral view, via an ISIS/Base
interface.
Naming
• Access options and parameters of ACD/Labs
desktop software
For more information and system requirements, please visit our Web site at www.acdlabs.com/isis/
A d v a n c e d
C h e m i s t r y
220E
A C D / L a b s
E
E
E
Access the speed and accuracy of ACD/Labs within CambridgeSoft ChemDraw.
E
E
ACD/Labs delivers yet another way to provide integration of our state-
CambridgeSoft ChemDraw and access available ACD/Labs’ prediction
of-the-art chemistry and spectroscopy applications with alternative
and search modules through the “ACD/Labs” tab embedded in the
E
drawing
packages. We have
an extensive list
of software tools to
ACD/Labs
ActiveX
Components
ChemDraw toolbar.
E
extend the functionality of CambridgeSoft ChemDraw. Launch
E
ACD/Web Librarian
E
E
ACD/Mol2Gif
E
E
ISIS Integration
E
ACD/ChemCoder SDK
E
E
ACD/SpecManager Ente
Integrate
ACD/Labs’ world-renowned
E
ACD/I-Lab:
Intranet
algorithms with the ChemDraw interface.
Access accurate systematic naming, NMR
spectra prediction, PhysChem property
ACD/MolX
prediction,
and database searching
applications, all with the click of a button.
E
Accurately predict PhysChem
properties including pKa,
logP, logD, and boiling point.
Edition
Our powerful algorithms and
internal databases of
structures will ensure highly
reliable prediction.
E
ACD/SpecX
Search ACD/Labs databases (SpecManager,
ChromManager, PhysChem, Dictionary,
NMR
predictors, and ChemFolder) using a
ACD/ChemFolder
variety of search options.
E
E
E
ACD/Labs Extension for ChemDraw is compatible with the new
features and enhancements of the current version of ACD/Labs
E
desktop products, including the latest versions of databases used in
predictors and lookup services, as well as improved algorithms used
E
With the Extension for
ChemDraw, you can use
ACD/Labs software to:
E
E
• Predict 1H, 13C, 15N, 19F, 31P, and 2D NMR chemical shifts and
inACD/ChromManager
the analysis and prediction of compounds. ChemDraw
users can
Enterprise
coupling constants
also access ACD/Labs Online service (http://ilab.acdlabs.com) to gain
access to spectral and property prediction and databases over the
E
ACD/Mol2Gif
Internet.
• Calculate pKa, logP, logD, solubility, bioconcentration factor,
adsorption coefficient, and boiling point
E
• Generate IUPAC and CAS-type Index names
• Search through ACD/Labs’ ChemFolder, PhysChem, Dictionary,
assigned NMR, SpecManager (Local and Enterprise) databases
• Determine basic macroscopic properties including molar
volume, parachor, index of refraction, surface tension, density,
dielectric constant, and polarizability
For more information and system requirements, please visit
our Web site at www.acdlabs.com/chemdraw/
Enterp
221
E
ACD/SpecManager E
e l o p m e n t
A C D / L a b s
ACD/NuGenesis
Integration
E
ACD/I-Lab:
Intranet
Edition
E
ACD/ChemFolder Ent
Electronic data archiving made simple.
E
ACD/MolX
Waters
NMR
C h e m i s t r y
D e v
A d v a n c e d
ACD/Automation
Server
E
ACD/Labs
Add-ins
for ISIS
E SDMS
This client/server technology-based software for integration with the
with
NuGenesis
Waters NuGenesis Scientific Data Management System (SDMS)
ACD/SpecManager to locate analytical instrumental data in Waters
allows
scientists
to
use
documents and images a simple task.
ACD/Labs’ processing tools, and then re-catalog it with the associated
ACD/SpecManager metadata tags.
Find legacy raw data more quickly through the complementary use of
ACD/ChemCoder SDK
E
E
ACD/SpecManager
Enterprise
Waters NuGenesis and ACD/Labs products. ACD/Labs’ integration
MS
connectivity to raw and processed
data, and makes
viewing
can restore the original data, process it with
enables
NuGenesis ARCHIVE. YouE
ACD/Structure
Drawing
Applet
E
ACD/SpecX
Waters NuGenesis Version 6.2 and earlier only
E
ACD/Mol2Gif
UV IR
For
more information and system requirements, please
visit our Web site at www.acdlabs.com/nugenesis/
ACD/SpecManager
Enterprise
E
E
ACD/ChromManager
Enterprise
E
Curve
Batch conversion utility for structure and image formats.
E
conversion utility to manage their molfile-based chemical structures
E
in graphic interchange format (GIF). The application runs as a
Command Line converter with easy to use parameters. ACD/Mol2Gif
can be used on the server side for file conversions. Batch conversion
E
is also available.
With ACD/Mol2Gif you can:
• Convert your chemical structure from various file formats into an
image with a .gif extension (GIF)
• Switch between different chemical structure formats
• Convert a spectrum saved in ACD/Labs .esp file format (ESP) into
GIF graphics
• .ESP to .GIF
• .RXN to .GIF
• .CHM to .MOL
• .CDX to .MOL
• .MOL to .CHM
• .MOL to .CDX
28
HO
35
29
30
O
22
26
21
25
20
HN
31
19
F
14
H 3C
18
13
17
24
O
33
15
12
O
16
NH
11
CH3
23
CH3
34
32
O
7
O
9
8
5
4
CH3
6
N
1
10
2
Naming
OH
27
3
Drawing
E
• .MOL to .GIF
Convert ACD/Labs spectra and
chromatograms to images:
PhysChem
E
Convert a chemical structure
between files with the
following extensions:
Chrom
ACD/Mol2Gif has been designed to serve users who require a
• .RXN to .MOL
• .MOL to .RXN
.MOL and .RXN are file extensions of MDL molfile and rxnfile
.CHM and .CDX are file extensions used in CambridgeSoft ChemDraw
.ESP is the spectral data file format from ACD/Labs
.GIF is the graphic interchange format
For more information and system requirements, please visit
our Web site at www.acdlabs.com/mol2gif/
Generate chemical structures
as GIF images with borders,
atom numbers, atom indices,
and stereodescriptors using
simple commands.
Enterprise
Databasing
• Molfile (V3000 format) to molfile
(V2000 format)
E
E
A d v a n c e d
C h e m i s t r y
A C D / L a b s
222E
E
E
E
E
E
ACD/MolX
E
E
Structure handling capabilities for your custom-built applications.
E
E
ACD/SpecX
ACD/MolX is an application that gives users the power to deploy
E
E
"chemical structure handling" capabilities into many PC-based
E
E
ACD/MolX can be easily embedded
into custom
applications.
ACD/SpecManager
Enterprise
applications
written in a variety
of ActiveX-friendly programming
E
E
ACD/Web
Librarian
environments.
E
E
ACD/ChromManager Enterprise
ACD/MolX
is
used
E
E
ACD/Mol2Gif
to enable structure
Expand the chemical
E
E
ACD/Mol2Gif
integration within
drawing capabilities of
Embed a chemical structure drawing
E
E
the Waters
your ACD/MolX
ISIS
Integration
ACD/ChemCoder
SDK
Empower
Chromatography
ACD/Labs
System
E
Add-ins for ISIS
editor into custom applications
application with other
written in a variety of programming
ACD/Labs programs
environments supporting ActiveX
ACD/SpecManager
technology: C++, Delphi, Basic, or
Web-related.
E
Ente
E
E
E
E
E
ACD/SpecX
E
ACD/MolX
For
more information and system requirements, please visit our Web site at www.acdlabs.com/molx/
Spectroscopic capabilities for your custom-built applications.
E
E
ACD/SpecX allows you to effortlessly incorporate spectral
processing capabilities into your PC-based applications, as well as
E
custom
applications written in a variety of ActiveX-based
ACD/ChromManager
Enterprise
E
programming environments.
E
ACD/Mol2Gif
ACD/SpecX has been
integrated with IDBS'
ActivityBase Suite
E
Read and view spectral data from files in many formats. All NMR, MS,
UV-Vis, IR, Chromatography, Raman, and Curve filters, readable by
ACD/SpecManager, are available. Files can be local, on the network, or
from FTP or HTTP addresses.
For more information and system requirements, please visit our Web site at www.acdlabs.com/specx/
C h e m i s t r y
D e v e l o p m
E
e n t
A C D / L a b s
223
Incorporate chemically intelligent structure drawing into HTML documents.
E
ACD/ChemCoder SDK
NMR
E
This structure drawing, editing, and visualization tool written in Java™
can be used to create true platform-independent Web applications. It can
E
beACD/SpecManager
especially helpful for composing substructureEnterprise
queries to Web-based
E
E
for Intranets
E
•E
Draw single-step chemical reactions
• Use predefined molecular templates and
the built-in table of radicals, and add
E
customized templates
E
• Draw query atoms and bonds, and
compose substructure queries based on a
E
drawn
structure
E
ACD/NuGenesis
Integration
• Export/import structures into/from MDL
molfiles
E
E
ACD/Web
Librarian
Web Services
• Perform
2D molecule optimization
for
• Draw single, double, and triple bonds,
ACD/Labs Predictors
stereo bonds, Markush bonds, and
polymer structures
ACD/Structure Drawing Applet is
included in ACD/Web Librarian and
ACD/I-Lab: Intranet Edition. Test the
capabilities of ACD/Structure Drawing
Applet on our Web site:
http://ilab.acdlabs.com
UV IR
• Include any atom from the periodic table
with or without a charge
ACD/Structure Drawing Applet is a
"chemically intelligent" applet. It
understands valency and atom charges,
and sets them automatically as you draw
your structure. If you make a mistake,
the applet will show you where.
Curve
Enterprise
Chrom
E
ACD/Structure
Drawing Applet can:
ACD/ChemFolder
MS
databases and visualizing results.
E
ForACD/Structure
more information and system requirements,
please visit
our Web site at www.acdlabs.com/sda/
Drawing
Applet
PhysChem
normalizing your molecular drawing
This software development kit brings the power of ACD/Labs’
The software development kit provides program interfaces such as
chemical structure-to-barcode technology into your custom
Microsoft COM (Common Object Model), standard C, and ActiveX
application.
ACD/ChemFolder
controls.
Enterprise
ACD/ChemCoder SDK is developed for applications that require the
Supports standard OPOS drivers for barcode scanners.
E
Structural input:
ability to encode a single chemical structure to a two dimensional
barcode, and vice versa. This technology is particularly applicable
• Standard molfile or SDfile
where space, security, and cross-platform transfer of structure
E
information are required, and is best suited to the rapid visual
structure identification for chemical samples and stock control.
Barcode output:
• Barcode formats (PDF417, DataMatrix, and QR code)
• Image file formats (GIF, JPG, EMF, etc.)
E
ACD/ChemCoder
E
See Pg. 201
For more information and system requirements, please visit our Web site at www.acdlabs.com/chemcodersdk/
E
Databasing
E
Drawing
Create and interpret structural 2D barcodes from your custom application.
E
Naming
E
ACD/ChemCoder SDK
Enterprise
w
A d v a n c e d
ACD/Labs Head Office
Advanced Chemistry Development, Inc. (ACD/Labs)
110 Yonge Street, 14th floor
Toronto, Ontario Canada M5C 1T4
Toll free phone (USA and Canada): 1-800-304-3988
Phone: 1(416) 368-3435
Fax: 1(416) 368-5596
General Information:
[email protected]
Sales:
[email protected]
[email protected]
[email protected]
ACD/Labs Offices
Canada
ACD/Labs Distributors
ACD/Labs has distributors in many countries throughout Europe, Asia, and Africa. Direct sales
are available for North America, UK, and a number of countries in the Asia-Pacific region.
Please review the list of distributors at
www.acdlabs.com/distributors/, or contact
ACD/Labs and we will put you in touch with
the appropriate distributor.
France
India
Russia
UK
USA
Australia
Cyprus
Germany
Japan
South Africa
Austria
Czech Republic
Greece
The Netherlands South Korea
Belgium
Denmark
Hungary
Norway
Spain
China
Finland
Israel
Poland
Sweden
Croatia
France
Italy
Slovenia
Switzerland
Please note: Multinational companies may have global arrangements
with ACD/Labs directly. Please check with us first.
System Requirements
Desktop Products
1. Pentium class processor with a clockrate of no less than 1 GHz.
2. Graphics adapter with a resolution of no less than 800 by 600 with 256 colors.
3. Disk space requirements can range from 10 to 1200 MB depending on the
modules purchased.
4. A Microsoft® mouse or fully compatible pointing device.
5. Windows® 2000 SP4, or XP Professional SP2 with 128 MB or more of RAM.

ACD/Labs Software for Enabling Enterprise Integration

Transcription

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