Release Notes

DataAnalysis 4.4 SR1

DataAnalysis 4.4 SR1

Release Notes

Contents

1 Overview ................................................................................................................................ 2
1.1 Introduction ....................................................................................................................... 2
1.2 Using this document ......................................................................................................... 2
1.3 Manuals ............................................................................................................................ 2
1.4 Operating Systems ........................................................................................................... 2
1.5 Software Configurations ................................................................................................... 2
1.6 Software Compatibility...................................................................................................... 3
1.7 General Limitations .......................................................................................................... 3
2 Installation ............................................................................................................................. 4
2.1 General ............................................................................................................................. 4
2.2 First Time Installation ....................................................................................................... 5
2.3 Upgrading from a Previous Version ................................................................................. 6
2.4 Uninstallation, Downgrade to Previous Version ............................................................... 7
2.5 Switching between a 32-bit and a 64-bit Installation ........................................................ 7
2.6 Additional Installations ...................................................................................................... 7
3 Software Issues ..................................................................................................................... 9
3.1 DataAnalysis 4.4 .............................................................................................................. 9
3.2 QuantAnalysis 2.3 .......................................................................................................... 10
3.3 CompoundCrawler 3.0 ................................................................................................... 10
3.4 Compatibility ................................................................................................................... 11

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Release Notes
DataAnalysis 4.4 SR1

1 Overview
1.1 Introduction
Description: This document provides information on how to install the product. In addition
information is given about certain limitations currently identified in the ESI Compass
DataAnalysis 4.4 SR1 software release.
Compass DataAnalysis 4.4 supports processing of analyses acquired on ion trap
(esquire/HCT/amaZon), ESI-TOF (micrOTOF/micrOTOF-Q/maXis/impact/compact) and FTMS
(apex/solariX) series instruments.

1.2 Using this document

This document should be reviewed with the key instrument operator during installation of the
ESI Compass software release.

1.3 Manuals
This software package does not install any manuals.

1.4 Operating Systems

The following operating systems are supported:
Windows 7 (32-bit and 64-bit), US-English (Firewall disabled)
All other operating systems or languages are not supported.
The software will not run and cannot be installed on operating systems Windows 2000 and
older.

1.5 Software Configurations

Compass DataAnalysis 4.4 SR1 software includes the following components:
DataAnalysis 4.4 (Build 200)
QuantAnalysis 4.4 (Build 200)
TargetAnalysis 1.3 (Build 403)
LibraryEditor 4.4 (Build 200)
ReportDesigner 5.2 (Build 100)
AutomationEngine 4.4 (Build 200)
LibraryServer 4.4 (Build 200)
CompoundCrawler 3.0 (Build 0.5)
Tutorial Data 2.0.0

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Release Notes
DataAnalysis 4.4 SR1

1.6 Software Compatibility

If also installed, the following Compass products are compatible with the Compass
DataAnalysis 4.4 SR1 software:
Compass Security Pack 2.0
ProfileAnalysis 2.3
MetaboliteTools 2.1
BioTools 3.2 SR5
ProteinScape 4.0
Other version of these Compass products are not compatible with Compass DataAnalysis 4.4
SR1.

1.7 General Limitations

When installing the 32-bit version of DataAnalysis the following limitations apply:
The number of spectra in an LC run should not exceed 250,000.
Otherwise, “out-of-memory” situations may occur.
The number of compounds should not exceed 30,000 on a 32-bit operating system, resp.
60,000 on a 64-bit operating system. Otherwise, “out-of-memory” situations may occur.

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Release Notes
DataAnalysis 4.4 SR1

2 Installation

2.1 General

 DataAnalysis 4.4 SR1 is tested and released for PCs delivered by Bruker Daltonics with
the instrument.
 It is not possible to install and run different versions of Compass software side-by-side.
Especially, it is not possible to install different versions of DataAnalysis on one PC.
 You will need administrator permissions to start the installation.
 Hard disk drive partitions – following partitions are recommended:
Drive C: This partition contains the operating system and the Compass software.
Drive D: It is recommended that this drive partition should be used for the storage of all
Method and Data files. It should be the largest partition.
 DataAnalysis 4.4 is available as 32-bit and as 64-bit application. Only one of those can
be installed at a time and each of those do have some limitations.
Before continuing determine the best version for your needs.
The 64-bit version is recommended for large data files, typically in proteomics
applications. However, this version does not support GUI elements in scripts (see 3.1.7).
The 32-bit version is only necessary if scripts with GUI elements are to be used.
However, this version may run into problems on large data files showing error messages
with “out of memory”.
The 64-bit version can only be installed on a 64-bit operating system. The 32-bit version
can be installed on a 32-bit or 64-bit operating system.
You can switch between these two versions later by running the installation again.
Results stored by any of these two versions are fully compatible and exchangeable.
Besides the memory limitation both versions will approximately deliver the same
performance.

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DataAnalysis 4.4 SR1

2.2 First Time Installation

2.2.1 Installing DataAnalysis 4.4 SR1

 The downloadable installation requires DataAnalysis 4.4 to be installed already. Do not
uninstall DataAnalysis 4.4 prior to installing this version.
 The installation from CD/DVD does not require any previous version of DataAnalysis to
be installed. Any previous version of DataAnalysis will be removed by this installation.
Also, it is not necessary to uninstall DataAnalysis 4.4 first.
 The Compass browser will launch automatically when the CD is loaded into the CD-
ROM drive
 Select 'install', then click on ‘DataAnalysis 4.4’.
 The DataAnalysis 4.4 setup dialog will pop up. Press the "Next" button and follow the
instructions.

2.2.2 Installing TargetAnalysis 1.3

 TargetAnalysis is now part of the DataAnalysis installation. By default, it is not selected
to be installed. If TargetAnalysis shall be used, please make sure selecting it during the
installation. TargetAnalysis can also be installed at a later time by launching the
DataAnalysis 4.4 installation in Modify mode.

2.2.3 Installing LibraryServer 2.3

 This installation is not necessary if DataAnalysis 4.4 software is already installed. It is
only necessary on a computer which contains mass spectra libraries, yet, no
DataAnalysis processing software.

2.2.4 Licensing
 The DataAnalysis 4.4 registration key (license) is required in order to use this software.
 Additional functionalities in the software require the DataAnalysis, Charge Deconvolution
Option and DataAnalysis, Maximum Entropy Deconvolution Option registration keys
(licenses).
 Temporary licenses of 60 days duration are issued once upon initial installation
 License keys of previous DataAnalysis versions are no longer valid. Except for the,
Charge Deconvolution and Maximum Entropy Deconvolution Option of the DataAnalysis
3.4 or ESI Compass 1.3 versions, which are equivalent to the respecting DataAnalysis
Option licenses above.

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Release Notes
DataAnalysis 4.4 SR1

2.2.5 Installation Qualification

 It is recommended that you run ‘Installation Qualification’ from the Start menu
Programs/Bruker Daltonics/Utilities after complete installation. The result is saved under
‘C:\BDalSystemData\IQReports’ and indicates if your installation is correct. If a file is
corrupt (missing or modified) it is marked red. A fresh installation or repair will generally
fix any problems. There might be some warnings if a newer version of a program or
program part is installed. The warnings are marked in yellow and are not critical to the
usability of the program.

2.3 Upgrading from a Previous Version

2.3.1 Upgrading from DataAnalysis 4.4 (or lower)

 DataAnalysis 4.4, or any previous version, is uninstalled by the DataAnalysis 4.4 SR1
installation. If a previous version needs to be uninstalled, a message and confirmation to
continue is displayed before the uninstallation of that version starts. If denied, the
installation of DataAnalysis 4.4 will not continue.
2.3.2 Upgrading from TargetAnalysis 1.3 (or lower)
 Any previous TargetAnalysis version is removed with the installation of DataAnalysis 4.4
SR1. To reinstall TargetAnalysis again, please make sure selecting it during the
installation or relaunch the installation of DataAnalysis 4.4 SR1 in Modify mode.
2.3.3 Upgrading problems
 If the installer displays an error message “Error 1935. An error occurred during the
installation of assembly component” the following procedure is recommended:
− Terminate all applications including this installation
− Close all applications; let the system idle for approx. 10 minutes; also, do not
interact with the PC by Remote Desktop
− If a restart from Microsoft Update is pending, do so now
− Repeat the installation
 If the installer displays an error message noting missing access privileges for the folder
“C:/BDalSystemData” the following procedure is recommended:
− Terminate all other applications
− Make sure all Bruker applications and services are shut down by using the
ProcessCleaner (from Start menu > Bruker Daltonics > Utilities)
− Try continuing the installation by choosing ‘Retry’
− If the installation still fails, abort the installation, reboot the computer and redo the
installation

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Release Notes
DataAnalysis 4.4 SR1

2.4 Uninstallation, Downgrade to Previous Version

In case DataAnalysis 4.4 SR1 needs to be uninstalled and a previous version of DataAnalysis is
to be installed, proceed as following:
 Uninstall DataAnalysis 4.4 SR1.
 Install the previous version of DataAnalysis.
 Check if the previous version of DataAnalysis can be launched normally w/o error
messages.
 If error messages are displayed, run the Installation Qualification. Check for modules
stated as “newer than expected”. Manually delete those files and rerun the installation of
DataAnalysis in “Repair” mode. This should remove any downgrading problems.
 If BioTools or MetaboliteTools are installed, the installations of BioTools and
MetaboliteTools may need to be repaired or uninstalled and reinstalled, too.

2.5 Switching between a 32-bit and a 64-bit Installation

 If a 64-bit version of DataAnalysis 4.4 SR1 is installed over a 32-bit version of

DataAnalysis 4.4 SR1, or vice versa, the installed version needs to be uninstalled. A
message and confirmation to continue is displayed before the uninstallation of that
version starts. If denied, the installation of DataAnalysis 4.4 SR1 will not continue.
Note: The 64-bit version of DataAnalysis 4.4 SR1 can only be installed on a 64-bit
operating system. The 32-bit version of DataAnalysis 4.4 SR1 can be installed on
a 32-bit or 64-bit operating system.

2.6 Additional Installations

To make full use of the automation and scripting capabilities in DataAnalysis it is necessary to
install a specific component from Microsoft which cannot be included on this CD.
The component is:
 ActiveX Control Pad 1.0
The installation of this component may not be necessary, e.g., if Microsoft Office is
installed.
ActiveX Control Pad 1.0 is used for designing dialogs for scripting in DataAnalysis or
AutomationEngine.
ActiveX Control Pad 1.0 can be downloaded from:
http://download.microsoft.com/download/activexcontrolpad/Install/4.0.0.950/WIN98MeXP
/EN-US/setuppad.exe
 If ActiveX Control Pad 1.0 is not installed, DataAnalysis will inform you and ask for
installation from the above location when the script editor is opened.

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Release Notes
DataAnalysis 4.4 SR1

Note: This setup needs to be executed in compatibility mode for Windows XP SP 3 and
from an account with administrative privileges. It is not sufficient to execute the
setup when logged in into Windows with an non-administrative account and just
execute the setup as administrator!
If in doubt how to achieve this, please contact your local IT specialist.

Also, please make sure, at least one printer driver is installed on the system. Otherwise, printing
directly to a PDF document will fail. Yet, it is not necessary to connect a printer to the system.

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Release Notes
DataAnalysis 4.4 SR1

3 Software Issues
3.1 DataAnalysis 4.4
3.1.1 Loading an analysis with a large result (containing several thousand spectra) may
take considerably longer if the unit for retention time has changed. (e.g.: An analysis
with a large result has been saved with retention time units displayed in ‘seconds’, yet,
the analysis is opened again, with retention time units displayed in ‘minutes’.)
3.1.2 The Send Report to PDF Document command and the scripting command
PrintToPDF fails, if no printer is installed. Please make sure, that at least one printer
driver is installed on the system. It is not necessary to connect a printer to the system.
3.1.3 The Acquisition Parameter Layouts may show some acquisition parameters from
previous instruments revisions as “n/a”. Usually, the Acquisition Parameter Layouts
are set up for the latest instrument revision of a series. For full compatibility with
previous instrument revisions duplicate and modify such a layout to list desired
parameters again.
3.1.4 Malfunction when continuing processing of results from previous versions of
DataAnalysis. DataAnalysis can load results saved by previous of DataAnalysis.
However, if processing is continued from such previous results in rare cases wrong
results may be observed. In such cases, please load the ‘raw data’ again and redo the
complete processing.
3.1.5 Signal-to-noise values of peaks on a smoothed chromatogram are too high. Either
disregard the signal-to-noise values or do not apply prior smoothing on a
chromatogram.
3.1.6 Perkin Elmer/Cambridgesoft ChemDraw. DataAnalysis installs a ChemDraw
component which is not compatible with other ChemDraw versions. Do not install
ChemDraw.
3.1.7 64-bit version: Scripts containing a dialog with graphical elements are not
supported unless Microsoft Word 2013 with latest updates is installed. An error
message will appear when running these scripts. Scripts without a dialog work without
restrictions. Message boxes using the ‘MsgBox’ command can be used.
3.1.8 SNAP does not find signals on line spectra. This defect only occurs if the line
spectra acquired in the control program do not contain an area property for each signal.
As a work-around on analyses already acquired and containing profile spectra also, use
profile spectra for SNAP. Otherwise make sure the control program is configured to
store the area property for line spectra as well.
This defect is also contained in the previous DataAnalysis 4.3 version.
DataAnalysis 4.2 and earlier as well as succeeding versions do not contain this defect

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Release Notes
DataAnalysis 4.4 SR1

3.2 QuantAnalysis 2.3

3.2.1 If Calibration Blocks are interrupted by a Sample, Blank or Quality Control, the
software will assume that the next calibration sample in the sequence will start a
new calibration block. The Calibration Type currently allows choosing between New
and Replace in the Worktable.
3.2.2 For importing the correct values for Inj.Vol. and Dil.Factor with a
HyStarSequenceFile (*.seq), the decimal symbol in your language settings must be a
point or period (.).

3.3 CompoundCrawler 3.0

3.3.1 The ChemSpider database is not installed by default. The ChemSpider database
can be installed by launching the CompoundCrawler installation and explicitly adding it
and acknowledging a separate license agreement.
3.3.2 The KEGG database is no longer available.

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Release Notes
DataAnalysis 4.4 SR1

3.4 Compatibility
3.4.1 BioTools 3.2.
If BioTools 3.2 SR4 (or any earlier service release of it) is installed, BioTools cannot
open data files processed by DataAnalysis 4.4.
To correct this issue, copy the file MSTOOL.exe.config which can be found on the
installation DVD (folder “Compatibility”) beneath the installed MSTOOL.exe file. You will
need administrative rights to perform this task.
BioTools 3.2 SR5 is not affected and can open these data files.
3.4.2 MetaboliteTools 2.0.
If MetaboliteTools 2.0 (or any service release of it) is installed, MetaboliteTools 2.0
cannot open data files processed by DataAnalysis 4.4.
To correct this issue, copy the file MetaboliteDetect.exe.config which can be found on
the installation DVD (folder “Compatibility”) beneath the installed MetaboliteDetect.exe
file. You will need administrative rights to perform this task.
MetaboliteTools 2.1 is not affected and can open these data files.
3.4.3 ProfileAnalysis.
DataAnalysis 4.4 is not compatible with ProfileAnalysis 1.0 or 1.1; it is only fully
compatible with ProfileAnalysis 2.1 or higher. If ProfileAnalysis 1.1 is used,
DataAnalysis 4.0 (no SP) must be used.
(Missing compatibility means: If an analysis has been processed with DataAnalysis 4.4,
the analysis can no longer be opened in ProfileAnalysis 1.1.)
3.4.4 TASQ 1.0.
DataAnalysis 4.4 is not compatible with TASQ 1.0. If an analysis has been recalibrated
and saved with DataAnalysis 4.4, this recalibration won’t be available to TASQ 1.0.
TASQ 1.1 is fully compatible with DataAnalysis 4.4.

Descriptions and specifications supersede all previous information and are subject to change
without notice

Copyright © 2016
Bruker Daltonik GmbH
June 2016

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