LibraryEditor 4.

4
User Manual

Revision A (June 2015)

Legal and regulatory notices Bruker

LEGAL AND REGULATORY NOTICES

Copyright 2015
© Bruker Daltonik GmbH
All other trademarks are the sole property of their respective owners.
All Rights Reserved
Reproduction, adaptation, or translation without prior written permission is prohibited,
except as allowed under the copyright laws.
Document History
LibraryEditor 4.4 User Manual Revision A (June 2015)
Part number ringbound: # 1835592
Part number folder: # 1835591
First edition: June 2015
Warranty
The information contained in this document is subject to change without notice.
Bruker Daltonik GmbH makes no warranty of any kind with regard to this material,
including, but not limited to, the implied warranties of merchantability and fitness for a
particular purpose.
Bruker Daltonik GmbH is not liable for errors contained herein or for incidental or
consequential damages in connection with the furnishing, performance or use of this
material.
Bruker Daltonik GmbH assumes no responsibility for the use or reliability of its software on
equipment that is not furnished by Bruker Daltonik GmbH.
Use of Trademarks
The names of actual companies and products mentioned herein may be the trademarks of
their respective owners.
Limitations on Use
For Research Use Only (RUO). Not for use in diagnostic procedures.
Hyperlink Disclaimer
Bruker Daltonik GmbH makes no express warranty, neither written nor oral, and is neither
responsible nor liable for data or content from the linked Internet resources presented in
this document.

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Bruker Contact

Contact
Contact your local Bruker representative for service and further information.

Germany USA
Bruker Daltonik GmbH Bruker Daltonics Inc
Fahrenheitstraße 4 40 Manning Road
28359 Bremen Billerica, MA 01821
Germany USA
Phone: +49 421 2205450 Phone: +1 978 6633660
Fax: +49 421 2205370 Fax: +1 978 6675993
Internet: www.bruker.com Internet: www.bruker.com

Service Support Service Support

Phone: +49 421 2205350 Phone: +1 978 66336601445
Email: service.bdal.de@bruker.com Email: ms.support.us@bruker.com

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Table of contents Bruker

TABLE OF CONTENTS

Legal and regulatory notices 2

Contact 3
Table of contents 4
1 Preface 7
2 Getting started 9
2.1 Installing and uninstalling LibraryEditor 9
2.2 LibraryEditor command line options 9
2.3 Compliance modes and UserManagement 11
2.3.1 Running LibraryEditor in Compliance or Non-Compliance mode 11
2.3.2 UserManagement 12
2.3.2.1 LibraryEditor operating rights in UserManagement 13
2.3.2.2 Auto-generated operator groups and their right assignments in
LibraryEditor 14
2.4 Starting LibraryEditor 15
2.5 Logging an operator into LibraryEditor 16
2.6 Locking and unlocking an operator 17
2.7 Changing the operator's password 17
2.8 Locking and unlocking LibraryEditor and all other Bruker Compass applications
supporting Compass Security Pack 18
2.9 Closing LibraryEditor 19
3 LibraryEditor user interface 21
3.1 Compound data field 22
3.2 Mass Spectra tab 25
3.2.1 Mass Spectra list 25
3.2.2 Acquisition Parameters tab 26
3.2.3 Spectrum Info tab 27
3.2.4 Mass List tab 28
3.2.5 Mass Spectrum window 30
3.2.6 Structure window 31
3.3 UV Spectra tab 32
3.3.1 UV Spectra list 32

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3.3.2 Acquisition Parameter tab 33

3.3.3 Spectrum Info tab 34
3.3.4 Wavelength List tab 35
3.3.5 UV Spectrum window 36
3.3.6 Structure window 36
3.4 Customizing the LibraryEditor user interface 36
3.4.1 Showing and hiding the toolbar 37
3.4.2 Showing and hiding the status bar 37
3.4.3 Manipulating library windows 37
3.4.3.1 Moving a library window 38
3.4.3.2 Resizing a library window 38
3.4.3.3 Arranging library windows 39
3.4.3.4 Minimizing library windows and arranging icons 39
3.4.4 Changing the scaling of the m/z-axis of the Mass Spectrum window 40
4 Creating and managing libraries 41
4.1 Creating a new library 41
4.2 Opening a library 41
4.3 Activating a library 42
4.4 Refreshing a library 43
4.5 Saving changes of a library 43
4.6 Showing library properties 44
4.7 Entering a comment on a library 44
4.8 Exporting a library 44
4.9 Accessing a NIST user library and locating the NIST main library 45
4.10 Checking and rebuilding a library with converting to new library format 46
4.11 Closing a library 47
5 Building libraries 49
5.1 Adding spectra to a library 49
5.1.1 Importing a spectrum from the file system 49
5.1.2 Adding a spectrum as a new compound entry 50
5.1.3 Adding a spectrum as a new spectrum to an existing compound 51
5.1.4 Adding a spectrum directly from DataAnalysis 52
5.1.5 Importing a library into another library 53

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5.1.6 Exporting a spectrum 54

5.2 Processing compounds and spectra of a library 55
5.2.1 Selecting a compound of a library 55
5.2.2 Selecting a spectrum of a compound 56
5.2.3 Editing compound data 56
5.2.3.1 Editing the Compound data field data 56
5.2.3.2 Editing the InChI code or key and/or the SMILES code of a compound 57
5.2.3.3 Editing the external database entries of a compound 57
5.2.3.4 Editing the synonyms list of a compound 58
5.2.4 Importing compound information into a library 59
5.2.5 Exporting compound information of a library 60
5.2.6 Assigning structures to compounds 60
5.2.6.1 Importing a chemical structure for a compound 60
5.2.6.2 Exporting the chemical structure of a compound 61
5.2.6.3 Deleting the chemical structure from a compound 61
5.2.7 Editing spectrum data 62
5.2.7.1 Editing the Mass List of a mass spectrum 62
5.2.7.2 Editing the acquisition parameters of a spectrum 64
5.2.7.3 Editing the spectrum info of a spectrum 65
5.2.8 Deleting spectra from a compound 65
5.2.8.1 Deleting a spectrum from a compound 66
5.2.8.2 Cutting a spectrum from a compound 66
5.2.9 Deleting compounds from a library 66
6 Browsing and searching libraries 67
6.1 Going to compounds contained in a library 67
6.2 Searching a library for a certain compound 67
7 Appendix 69
7.1 LibraryEditor toolbar 69
7.2 LibraryEditor menus 70
7.3 LibraryEditor shortcuts 73
8 Index 75

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Bruker 1 Preface

1 PREFACE
Welcome to Bruker Compass LibraryEditor 4.4 (referred to as 'LibraryEditor'), the state-
of-art Windows application for managing libraries of mass spectra and UV spectra.
The LibraryEditor creates and edits the most advanced MS and MSn libraries for use with
Bruker Compass DataAnalysis. The spectral library contains mass spectra with full mass
precision and essential acquisition parameters as well as UV spectra. The search
algorithm from DataAnalysis makes full use of this information. Structural formulae can be
added to the compounds. The LibraryEditor also supports NIST and NIST user libraries
created by other programs containing spectra from other vendors.

Note LibraryEditor is running under Windows 7 32-bit and 64-bit.

The LibraryEditor 4.4 User Manual describes how to work with LibraryEditor 4.4.
For reference on LibraryEditor 4.4 menus and commands, please refer to the
LibraryEditor 4.4 Reference Manual.

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1 Preface Bruker

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Bruker 2 Getting started

2 GETTING STARTED

2.1 Installing and uninstalling LibraryEditor

The LibraryEditor 4.4 application is automatically installed when the Bruker Compass
DataAnalysis 4.4 application is installed on your system. It is automatically uninstalled
when the DataAnalysis application is uninstalled from your system.
To work with LibraryEditor, a valid 'DataAnalysis 4.4' license must be present.

2.2 LibraryEditor command line options

The following command line options can be used for the LibraryEditor:

<filename> Filename of a library to open

/nologo Suppress splash screen
/convert Convert a library (see remarks below)
/in <filename> (only to be used with the ‘convert’ option)
/out <filename> (only to be used with the ‘convert’ option)

To make use of these options, a recommended procedure is:

l Create a shortcut of the LibraryEditor, e.g., from the Windows Start menu.
l Open the Properties of the shortcut and add the options to the Target , e.g. to
suppress the splash screen.

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2 Getting started Bruker

Figure 2-1 LibraryEditor Properties dialog with the option to suppress the splash
screen set

Remarks
The ‘convert’ option permits conversion of a library into a Bruker library. The full, required
syntax is:
LibraryEditor.exe /convert /in <inputfile> /out <outputfile>

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with
inputfile: file name of a non-Bruker or Bruker library which is supported as import library
(see also Import Library command)
outputfile: file name or folder name of the output library. If the library exists, the spectra
of the input library are added to it. Otherwise, the library is created first.
If the conversion fails due to missing library files or access rights, an error message is
displayed.
During conversion, a progress dialog is displayed. When the conversion is finished, the
progress dialog will be closed without opening the LibraryEditor.
This command can be used while another interactive session of the LibraryEditor is
running.

2.3 Compliance modes and UserManagement

2.3.1 Running LibraryEditor in Compliance or Non-

Compliance mode
LibraryEditor can be operated in 'Compliance' or 'Non-Compliance' mode. Working in
Compliance mode can support you to meet FDA 21 CFR Part 11 (FDA's rule on electronic
signatures and records) requirements.
To run LibraryEditor in Compliance mode, the Bruker Daltonics Compass Security Pack
application needs to be installed either on this computer or preferably on a central server.
When the 'Compass Security Pack' license is present, LibraryEditor is automatically
running in Compliance mode. Otherwise, LibraryEditor is running in Non-Compliance
mode.
Note Compliance mode in the context of Compass Security Pack exclusively means the
availability of Compass Security Pack tools and functionalities, which can be used
to support the user to meet 21 CFR Part 11 requirements. Neither Compliance
mode nor Compass Security Pack can assure full compliance with 21 CFR Part 11
requirements.
Compliance mode
The Compliance mode offers the following features for LibraryEditor:
l Only operators created by the customer's UserManagement administrator can log into
LibraryEditor after identification by operator ID and password.

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l The UserManagement administrator can administer access to LibraryEditor by

assigning individual rights to the operators he creates. These rights concern the actions
the operator is allowed to perform in LibraryEditor.
l All Bruker Compass applications supporting Compass Security Pack that are installed
on the operator's computer can be locked and unlocked by the operator.
Note The features above apply to any Bruker Compass application supporting Compass
Security Pack.
Non-Compliance mode
When LibraryEditor is running in Non-Compliance mode:
l Anybody can log into LibraryEditor; no identification by operator ID and password is
needed.
l Operators having different LibraryEditor rights do not exist.
l LibraryEditor and other Bruker Compass applications supporting Compass Security
Pack cannot be locked.

2.3.2 UserManagement
When LibraryEditor is running in Compliance mode, LibraryEditor uses UserManage -
ment. UserManagement enables you to administer access to Bruker Compass
applications supporting Compass Security Pack and manage individual action rights
based on operator ID and password.
Creating operators and assigning rights to them is performed using the Bruker Compass
UserManagement Administration application. Only the customer's UserManagement
default administrator and perhaps further UserManagement administrators (if having the
'UserManagement Administration Tool: Administrate Operators' right) have the right to
create operators which should use LibraryEditor and assign individual rights to them
concerning the actions these operators are allowed to perform in LibraryEditor.
Before anybody apart from the UserManagement default administrator can log into
LibraryEditor when in Compliance mode, the UserManagement administrator has to
create (an) desired operator (s) specified by operator ID and password. To become
effective an operator must be assigned to an operator group having specific rights
included. The UserManagement administrator can use the auto- generated operator
groups or he can define new groups to customize right assignments according to his own
requirements. All members within a group will have the same rights. In addition, the
UserManagement administrator can modify the default password policy and timeout
settings as desired.

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Note For detailed information on how to create operators and assign rights, please refer
to the UserManagement help tools.
UserManagement is client- server based. On the server PC the database defining
operators and their rights is installed, on the client PC the Bruker Compass applications
supporting Compass Security Pack are installed.

2.3.2.1 LibraryEditor operating rights in UserManagement

In UserManagement, specific rights for performing actions in LibraryEditor exist that can
be assigned to an operator group and, therefore, to an operator. If an operator wants to
perform an action without having the respective right, a corresponding information will
appear.
The rights existing in LibraryEditor are listed below (in alphabetical order). In most cases,
several actions are associated with a single right, which an operator having this right is
allowed to perform in LibraryEditor. The Open library right is the lowest right somebody
must have to view data with LibraryEditor.

Right: Allows performing actions concerning the

following subjects:
• Change configuration Configuring LibraryEditor and customizing user interface.
• Create library, add spectra Creating new libraries, adding spectra, exporting
libraries.
• Delete spectra Deleting spectra.
• Modify spectra Modifying spectra e.g., importing libraries and compound
information, checking and rebuilding libraries, importing
and deleting chemical structures, changing spectra.
• Open library Opening, refreshing and closing libraries, accessing
NIST library, importing spectra, finding compounds.

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2.3.2.2 Auto-generated operator groups and their right assignments in

LibraryEditor

In UserManagement, various so-called 'auto-generated' operator groups are predefined

with each of them having specific rights for performing actions in LibraryEditor included.
The UserManagement administrator can assign a new operator to one of these auto-
generated groups if he does not want to define own groups but he cannot change the right
assignment of the predefined groups.
The following operator groups are predefined in UserManagement (in alphabetical order):
l Administrators (auto-generated)

l Operators (auto-generated)
l Project Managers (auto-generated)
l Scientists (auto-generated)
l Service (auto-generated)
Which LibraryEditor rights are assigned to the auto-generated operator groups is shown
below (the figures show the respective sections in the UserManagement Administration
application). Concerning LibraryEditor, no difference exists between an operator of the
'Administrators (auto- generated)' and the 'Project Managers (auto- generated)' group;
both have all rights that are available for this application. An operator of the 'Scientists
(auto- generated) ' group is lacking the Delete spectra and Modify spectra rights
whereas an operator of the 'Operators (auto-generated)' group is also lacking the Create
library, add spectra right. The 'Service (auto-generated)' group is needed for service
purposes of the manufacturer.
'Administrator' 'Project Manager'

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'Scientist' 'Operator'

2.4 Starting LibraryEditor

You can start LibraryEditor from the Windows Start menu. During installation of the
Bruker Compass DataAnalysis applications package, a Bruker folder was created
automatically in the Start menu's All Programs folder. This folder contains the respective
applications. Alternatively, you can start LibraryEditor via Windows Explorer by double-
clicking an existing library file (*.mlb) that automatically starts LibraryEditor and opens the
respective library. You can also start it from DataAnalysis.
On starting LibraryEditor, a dialog appears that requests you to log in unless you are
currently logged in another Bruker Daltonics / Bruker Compass application (for
Compliance and Non-Compliance mode) or the corresponding option for skipping this
dialog is set (for Non-Compliance mode only).
After log in is performed, LibraryEditor starts with the user interface displayed according to
the settings stored for the user currently logged into Windows. The currently logged in
operator is identified in the status bar of the LibraryEditor window.
To start LibraryEditor via Windows Start menu:

1. Click > All Programs > Bruker > LibraryEditor. This starts LibraryEditor and
opens the LibraryEditor application..
2. Log in if requested.
To start LibraryEditor via Windows Explorer with opening the selected library:
1. Start Windows Explorer.
2. Navigate to the library file you want to open.

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2 Getting started Bruker

3. Double-click the library file. This starts LibraryEditor and opens the LibraryEditor
application.
4. Log in if requested.
To start LibraryEditor from DataAnalysis:
1. Start DataAnalysis.
2. Select LibraryEditor from the Compass menu. This starts LibraryEditor and opens
the LibraryEditor application.
3. Log in if requested.

2.5 Logging an operator into LibraryEditor

When LibraryEditor is running in Compliance mode , only operators created by the
UserManagement administrator can log into LibraryEditor after being identified by their
operator ID and password. Multiple successive wrong logons will cause locking of the
operator. The maximum number of false attempts allowed is defined by the
UserManagement administrator.
When LibraryEditor is running in Non-Compliance mode any operator can log in after
entering an operator name. Identification by password is not required.
Note Only one operator can be logged into Bruker Compass applications supporting
Compass Security Pack on a specific computer at a time.
Log in must be performed after starting LibraryEditor unless you are currently logged in
another Bruker Daltonics / Bruker Compass application (for both Non-Compliance and
Compliance mode). When LibraryEditor is running in Non-Compliance mode an option for
automatic log in of a specified operator can be set.
In Compliance mode: If LibraryEditor is the first Bruker Compass application supporting
Compass Security Pack you want to log in after the UserManagement administrator has
defined you as a new operator, the program will require you to change your password.
When LibraryEditor is running, the currently logged in operator is identified in the status
bar.
To log into LibraryEditor:
1. Start LibraryEditor or when in a running session select Operator from the Help menu.
This opens the LibraryEditor dialog that corresponds to the mode in which
LibraryEditor is currently running.
2. In Operator, enter your operator ID. The operator ID is not case-sensitive.

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3. In Non-Compliance mode, check Always log in using this operator if you want the
specified Operator to be logged in the next time automatically without showing the log
on dialog again.
4. In Compliance mode, enter your password in Password.
Note Passwords are case-sensitive.Too many successive wrong inputs will cause
locking of the operator.
5. Click Log On. In Compliance mode, log in will be successful only if operator ID and
password match.
6. If you are required to change your password, change it and then repeat steps 4 and 5.

2.6 Locking and unlocking an operator

An operator can be locked by the UserManagement due to entering too many wrong
passwords in succession. The UserManagement administrator defines how many wrong
inputs are allowed. Furthermore, an operator can be locked by direct UserManagement
administrator action. The operator will get the information on being currently locked after
locking has occurred.
A locked operator cannot log into any Bruker Compass application supporting Compass
Security Pack. Only the UserManagement administrator can unlock a locked operator.

2.7 Changing the operator's password

When LibraryEditor is running in Compliance mode, the operator who wants to log in has
to identify by password.
The program will require you to change your password when you log into a Bruker
Compass application supporting Compass Security Pack the first time after the
UserManagement administrator has defined you as new operator. You must also change
your password after the administrator has changed your password or has forced a
password change on you. Apart from this, you can change your password whenever you
want either when logging into LibraryEditor or during a running LibraryEditor session.
The new password must comply with the current password policy settings defined by the
UserManagement administrator.

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To change an operator's password:

1. Start LibraryEditor or when in a running session, select Operator from the Help
menu. This opens the LibraryEditor dialog.
2. In Operator, enter your name.
Note The operator ID does not distinguish between capital and small letters.
3. Click Change Password. This opens the Change Password dialog.
4. In Operator, the ID of the operator whose password can be changed is identified. If
the password for another operator should be changed, click Cancel to return to the
LibraryEditor dialog and repeat steps 2 and 3.
5. In Old password, enter your current password. The password is not displayed as you
type it.
Note Passwords are case-sensitive.
6. In New password, enter the new password.
Note Make sure, that the new password complies with the current password policy
settings.
7. In Confirm new password, enter your new password again.
8. Close the message confirming a successful password change. If an error message
appears, repeat the corresponding steps.

2.8 Locking and unlocking LibraryEditor and all

other Bruker Compass applications supporting
Compass Security Pack
When LibraryEditor is running in Compliance mode , you can lock LibraryEditor and
simultaneously all other Bruker Compass applications supporting Compass Security Pack
currently installed on your system. Only the previous operator or someone with the special
right to unlock applications can unlock a locked application.
Note The Lock All Applications command is only available when LibraryEditor is
running in Compliance mode.
Note An automatic locking (= timeout) of all Bruker compass applications supporting
Compass Security Pack will occur if one of these applications has not been used
for a certain period of time defined by the UserManagement administrator.

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To lock all Bruker Compass applications supporting Compass Security Pack:

1. Press the Ctrl+Alt+K keys or select Lock All Applications from the Help menu.
This opens the LibraryEditor dialog which informs you that LibraryEditor is currently
locked and how it can be unlocked.
To unlock all Bruker Compass applications supporting Compass Security Pack:
1. The LibraryEditor dialog displays the name of the operator who locked Bruker
Compass applications.
In Operator, enter the ID of the operator who locked the applications. The ID will
automatically be entered if the UserManagement administrator has set the
corresponding UserManagement option.
If someone else than the previous operator wants to unlock the applications enter the
corresponding operator ID.
Note The respective operator must have the right to unlock applications.
2. If you want to change your password before logging in, click Change Password and
change it as desired.
3. In Password, enter the password for the operator named in Operator.
Note Passwords are case-sensitive. Too many successive wrong inputs will cause
locking of the operator.
4. Click Log On. If operator ID and password match and if the respective operator is
allowed to unlock applications, LibraryEditor is unlocked and the operator is logged in.

2.9 Closing LibraryEditor

You can close LibraryEditor when you have finished your current session. Upon closing,
the current user interface settings are automatically stored for the user currently logged
into Windows.
To close LibraryEditor:
1. Do one of the following:
l Click the application's Close .
l Select Exit from the File menu

l Press the Alt+F4 keys.

2. Answer the confirmation request for saving the unsaved processing state of the open
library/libraries if a message appears.

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Bruker 3 LibraryEditor user interface

3 LIBRARYEDITOR USER INTERFACE

The LibraryEditor user interface consists of the title bar, menu bar, toolbar, status bar and
one to several library windows.
LibraryEditor supports multi document interface, which means that you can have several
libraries opened at a time. Each loaded library is displayed in a separate window. By
default, the window of the active library is maximized. Alternatively, library windows can be
arranged in cascade or tile view with each having an own title bar. In any case, the active
library is always displayed on top. You can customize the user interface according to your
requirements.
The library window displays the mass spectral and UV spectral data that is available for
the selected compound of the active library indicated in the window's title bar. If the library
is write-protected, this is shown by a [read-only] appendix.
The Compound Data field shows compound-specific information such as running index
number, name or chemical formula, and allows access to particular lists. The Mass
Spectra tab displays the mass spectral information and the UV Spectra tab displays the
UV spectral information available for the selected compound in the open library.

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3 LibraryEditor user interface Bruker

Figure 3-1 LibraryEditor user interface displaying data of the selected compound of
the library indicated in the title bar (library of 'User 3.0' library version;
library window in maximized mode)

3.1 Compound data field

The Compound data field displays compound-related data for the selected compound of
the active library.
Note The items available in this section depend on the library version of the active
library. For libraries of ‘User 3.0’ or higher library version, additional items are
available. To upgrade existing libraries of earlier version see the Check Library
command.

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Figure 3-2 Compound data field with data of Compound 1 of the active library (library
of 'User 3.0' library version)

Compound
Compound ID of the compound. The compound ID is automatically given by the system
when the compound is added to the library. This box is always read-only.
You can use the spin buttons to go to the next/previous compound. If the focus is set here,
you can also use the mouse wheel.
Nominal mass
Nominal mass of the compound. The nominal mass can be entered by the user as long as
no chemical formula is entered in Chem. formula since entering a chemical formula will
result in the Nominal mass box becoming read- only. When a chemical formula is
entered, the corresponding nominal mass is automatically calculated by the system and
entered in this box.
Monoiso. mass
Monoisotopic mass of the compound. This is calculated by the system from the chemical
formula currently entered in Chem. formula . If no chemical formula is entered, no
monoisotopic mass is given. This box is always read-only.
Average mass
Average mass of the compound. This is calculated by the system from the chemical
formula currently entered in Chem. formula . If no chemical formula is entered, no
average mass is given. This box is always read-only.
Name
Name currently assigned to the compound. On adding a new compound by importing a
spectrum from the file system into LibraryEditor, this box will show a name made up from
the analysis name and the retention time. If a spectrum is exported from the Bruker
Compass DataAnalysis application directly into LibraryEditor, the compound name
specified in the corresponding DataAnalysis dialog will appear. The compound name can
be changed.
CAS number
CAS (Chemical Abstracts Service) registry number of the compound provided such a
number exists for the respective compound and has already been entered.
InChI key
InChI (IUPAC International Chemical Identifier) key of the compound structure.

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NIST number
NIST (National Institute of Standards and Technology) number of the compound.
Note This entry field is only present when the original NIST library is loaded.
Chem. formula
Chemical formula of the compound if already entered. From this formula the system
calculates the corresponding Monoiso. mass and Average mass values. Entering a
chemical formula will result in the Nominal mass box becoming read-only.
Comment
Comment entered for the selected compound.
InChI & SMILES
Opens the InChI and SMILES dialog for displaying and editing the InChI code, the InChI
key and the SMILES (Simplified Molecular Input Line Entry Specification) code.
Note Attaching InChI and SMILES keys and codes is only available for ‘User 3.0’ or
higher library versions. To upgrade existing libraries of earlier version see the
Check Library command.
External DBs
Opens the External Databases dialog for displaying and editing IDs of external
databases and opening compounds in the web browser, provided the external database
provides access and Internet access is available.
Note Attaching external database IDs is only available for ‘User 3.0’ or higher library
versions. To upgrade existing libraries of earlier version see the Check Library
command.
Synonyms
Opens the Edit Synonyms dialog which lists the synonyms currently available for the
compound and allows you to edit the synonyms list. The number of synonyms already
contained in the synonyms list is indicated on the button (e.g. '(1)').

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3.2 Mass Spectra tab

The Mass Spectra tab displays the mass spectral data of the selected compound currently
contained in the active library.
The tab contains the Mass Spectra list, Acquisition Parameters tab, Spectrum Info tab,
Mass List tab, Mass Spectrum window and Structure window.

Figure 3-3 Mass Spectra tab displaying corresponding data of the selected mass
spectrum

3.2.1 Mass Spectra list

The Mass Spectra list itemizes the mass spectra currently contained for the selected
compound in the active library. One to several spectra can be available for one compound.
The mass spectra are listed in sequence of their adding to the library.Each mass spectrum
is represented by a short description indicating the instrument type, ionization method, ion
polarity and MS/MS stage that was used in acquiring the mass spectrum.
When selecting a mass spectrum from this list, its Spectrum ID appears above the list and
its line spectrum is shown in the Mass Spectrum window. Corresponding information is
displayed in the Acquisition Parameters tab, Spectrum Info tab and Mass List tab.

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Figure 3-4 Mass Spectra list displaying the mass spectra available for the selected
compound in the active library (here only one spectrum)

3.2.2 Acquisition Parameters tab

The Acquisition Parameters tab displays information about the acquisition parameters that
were used in acquiring the mass spectrum selected in the Mass Spectra list.
Some of this data is automatically entered when a mass spectrum is added to the library
(e.g. Instrument type , Ionization method , Ion polarity, MS/MS stage, Precursor
ions (m/z) (for MS>1), Base peak (m/z) , Peak width (m/z) , if being charge
deconvoluted) if LibraryEditor can read the corresponding information from the respective
data file. You can enter additional acquisition information on the respective mass spectrum
in the corresponding parameter boxes.

Figure 3-5 Acquisition Parameters tab displaying the acquisition parameters used in
acquiring the selected mass spectrum

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3.2.3 Spectrum Info tab

The Spectrum Info tab displays general information on the mass spectrum selected in the
Mass Spectra list.

Figure 3-6 Spectrum Info tab with general information on the selected mass spectrum

The data shown in Analysis name, Instrument name, Date , Operator name and
Change date is entered by the system and cannot be edited by the operator.
Analysis name
Name and path of the analysis the mass spectrum originates from.
Note Name and full path of an analysis are only shown for ‘User 2.2’ or higher library
versions. To upgrade existing libraries of earlier version see the Check Library
command.
Instrument name
Name of the instrument on which the analysis the mass spectrum originates from was
acquired.
Date
Date and time the analysis the mass spectrum originates from was acquired.
Operator name
Name of the operator who has last processed the mass spectrum e.g., by adding it to the
active library or changing its Mass List or spectrum info.
Note Operator name is only filled for ‘User 2.2’ or higher library versions. To upgrade
existing libraries of earlier version see the Check Library command.

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Change date
Date and time the mass spectrum has been processed last.
Note Change date is only filled for ‘User 2.2’ or higher library versions. To upgrade
existing libraries of earlier version see the Check Library command.

Optionally, you can enter information on:

Column
Column used for acquisition of the analysis.
Retention time [min]
Retention time of the mass spectrum. This data is entered by the system but can be edited.
Contributor
Name of the contributor who acquired the mass spectrum.
Comment
Comment e.g. on the mass spectrum or analysis.

3.2.4 Mass List tab

The Mass List tab displays the Mass List of the mass spectrum selected in the Mass
Spectra list. The corresponding line spectrum is displayed in the Mass Spectrum window.
The Mass List tab lists all masses currently present in the line spectrum and their
corresponding abundances. You can edit the Mass List e.g., by adding new masses or
changing or removing existing masses. Every change results in the displayed line
spectrum being immediately updated accordingly.
In addition, a chemical structure and/or formula can be attached to a selected m/z signal.
When a mass signal is annotated with a chemical structure or formula, the entry in the list
is marked with a leading ‘O’.
Note Attaching chemical structures and formulas is only available for ‘User 3.0’ or higher
library versions. To upgrade existing libraries of earlier version see the Check
Library command.

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Figure 3-7 Mass List tab containing the Mass List of the selected mass spectrum

Mass (m/z)
Current masses of the selected mass spectrum.
Abundance
Corresponding abundances of the masses listed.
Mass (m/z)
Mass value of the mass currently selected in Mass (m/z).
Abundance
Abundance of the mass currently selected in Mass (m/z) with the abundance of the base
peak being set to '999'.
Mass range
Acquired mass range of the mass spectrum.
Note Mass range is only filled for a new mass spectrum added to a new library (library
version number 2.2 or higher).
No. of masses
Number of masses contained in the mass spectrum.
New
Adds the mass currently specified in Mass and Abundance as a new mass.
Remove
Removes the mass currently selected in Mass (m/z).
Normalize
Normalizes the line spectrum displayed in the Mass Spectrum window e.g. if the 100%
mass has been removed.

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Structure Attach
Allows attaching a chemical structure as Mol File format (*.mol) to the selected Mass
(m/z) signal. Opens the Import Structure dialog to select the chemical structure to be
attached.
Structure Remove
Removes the chemical structure attached to the selected Mass (m/z) signal.
Formula
Attaches the chemical formula entered in the entry field to the selected Mass (m/z) signal.

3.2.5 Mass Spectrum window

The Mass Spectrum window displays the line spectrum that corresponds to the mass
spectrum selected in the Mass Spectra list. It shows the masses present and their relative
abundances with regard to the base peak (100% mass). The scaling of the m/z-axis can
be changed using the mouse.
The corresponding m/z and abundance values can be read from the Mass List tab. The
Mass List can be edited which will result in the displayed line spectrum automatically being
changed accordingly.

Figure 3-8 Mass Spectrum window displaying the line spectrum of the selected mass
spectrum

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3.2.6 Structure window

The Structure window displays the chemical structure of the selected compound if
available in the active library.
If the library does not contain this structure data, you can import the corresponding *.mol
file to display the structure in the Structure window.
Deleting the chemical structure of the selected compound clears the Structure window.

Figure 3-9 Structure window displaying the chemical structure of the selected
compound

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3.3 UV Spectra tab

The UV Spectra tab displays the UV spectral data of the selected compound currently
contained in the active library.
The tab contains the UV Spectra list, Acquisition Parameter tab, Spectrum Info tab,
Wavelength List tab, UV Spectrum window and Structure window.

Figure 3-10 UV Spectra tab displaying corresponding data of the selected UV spectrum

3.3.1 UV Spectra list

The UV Spectra list itemizes all UV spectra currently contained for the selected compound
in the active library. The UV spectra are listed in sequence of their adding to the library.
When selecting a UV spectrum from this list, its Spectrum ID is shown above the list and its
UV spectrum is displayed in the UV Spectrum window. Corresponding information is
displayed in the Acquisition Parameter tab, Spectrum Info tab and Wavelength List tab.

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Figure 3-11 UV Spectra list displaying the UV spectra available for the selected
compound in the active library (here only one spectrum)

3.3.2 Acquisition Parameter tab

The Acquisition Parameter tab displays information about the pH value that was used in
acquiring the UV spectrum selected in the UV Spectra list.

Figure 3-12 Acquisition Parameter tab displaying the pH value used in acquiring the
selected UV spectrum

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3.3.3 Spectrum Info tab

The Spectrum Info tab displays general information on the UV spectrum selected in the
UV Spectra list.

Figure 3-13 Spectrum Info tab with general information on the selected UV spectrum

The data shown in Analysis name, Instrument name, Date , Operator name and
Change date is entered by the system and cannot be edited by the operator.
Analysis name
Name and path of the analysis the UV spectrum originates from.
Instrument name
Name of the instrument on which the analysis the UV spectrum originates from was
acquired.
Date
Date and time the analysis the UV spectrum originates from was acquired.
Operator name
Name of the operator who has last processed the UV spectrum e.g., by adding it to the
active library or changing its spectrum info.
Change date
Date and time the UV spectrum has been processed last.

Optionally, you can enter information on:

Column
Column used for acquisition of the analysis.

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Retention time [min]

Retention time of the UV spectrum. This data is entered by the system but can be edited.
Contributor
Name of the contributor who acquired the UV spectrum.
Comment
Comment e.g. on the UV spectrum or analysis.

3.3.4 Wavelength List tab

The Wavelength List tab displays the Wavelength List of the UV spectrum selected in the
UV Spectra list. The tab lists all wavelength values of the peaks in the UV spectrum and
their corresponding intensities. The corresponding UV spectrum is displayed in the UV
Spectrum window.

Figure 3-14 Wavelength List tab displaying the Wavelength List of the selected UV
spectrum

Wavelength (nm)
Current wavelengths of the selected UV spectrum.
Intensity
Corresponding intensity of the wavelengths listed.
No. of peaks
Number of wavelength peaks contained in the UV spectrum.

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3.3.5 UV Spectrum window

The UV Spectrum window displays the UV spectrum that corresponds to the UV spectrum
selected in the UV Spectra list. The peak apexes are labeled with its wavelength value.
The corresponding wavelength and intensity values can be also read from the Wavelength
List tab.

Figure 3-15 UV Spectrum window displaying the selected UV spectrum

3.3.6 Structure window

For description of the Structure window see section 3.2.6.

3.4 Customizing the LibraryEditor user interface

You can customize the user interface with respect to the current display state of the toolbar
and status bar, which are both shown by default.
As LibraryEditor supports multi document interface, you can toggle between different
display modes showing only the window of the active library or the windows of all libraries
currently open simultaneously. In the latter case, you can resize and move the individual
library windows or minimize single windows to icons.

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3.4.1 Showing and hiding the toolbar

The toolbar is positioned below the menu bar by default. You can hide the toolbar and
show it again.
To show or hide the toolbar:
1. Select Toolbar from the View menu.

3.4.2 Showing and hiding the status bar

The status bar is positioned at the bottom of the LibraryEditor window by default. You can
hide the status bar and show it again.
To show or hide the status bar:
1. Select Status Bar from the View menu.

3.4.3 Manipulating library windows

LibraryEditor supports multi-library operation, meaning that you can have several libraries
open at a time displayed in multiple windows.
On opening a library, by default, it displays in a window being maximized with the library
name shown in brackets in the LibraryEditor window's title bar and its window size
depends on the current size of the LibraryEditor window.
If you have more than one library open at a time you can switch from the maximized mode
showing only the active library to display modes showing also the windows of the other
open libraries. In the multiple windows mode each library is displayed in a separate
window having its own title bar indicating the name of the respective library. The active
library is always shown on top with its title bar being highlighted. You can arrange multiple
windows in different ways as well as resize and move them within the current borders of
the LibraryEditor window. In addition, you can minimize such a window if you wish to keep
the respective library open but temporarily exclude its window from being displayed
among the other library windows.

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3.4.3.1 Moving a library window

You can move a library window to another position on the user interface. This may result in
only part of the library window being shown.
To move a library window to another position:
1. Position the mouse cursor on the title bar of the library window you want to move.
2. Drag the window with the left mouse button held down to the desired new position and
release the mouse button.

3.4.3.2 Resizing a library window

You can change the size of the active library window by dragging its borders. The program
sets a minimum permissible size whereas the maximum possible size depends on the
current size of the LibraryEditor window.

In addition, you can minimize a library window. Or you can maximize it by clicking its ;
but maximizing will result in changing the display mode to show only the active library, but
not several libraries simultaneously.
To resize the width of a library window:
1. Click the library window you want to resize.
2. Position the mouse cursor on the left or right window border so it changes to .
3. Drag the border with the left mouse button held down to the left or right until the
desired or the minimum/maximum window size is reached, and release the mouse
button.
To resize the height of a library window:
1. Click the library window you want to resize.
2. Position the mouse cursor on the upper or lower window border so that is changes to
.
3. Drag the border with the left mouse button held down up or down until the desired or
the minimum/maximum window size is reached, and release the mouse button.

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To resize the height and width of a library window simultaneously:

1. Click the library window you want to resize.
2. Position the mouse cursor on the desired corner of the window so that is changes to
e.g. .
3. Drag the corner with the left mouse button held down in the desired direction until the
desired or the minimum/maximum window size is reached. Then release the mouse
button.

3.4.3.3 Arranging library windows

You can switch the display to show the library windows of all open, currently not minimized
libraries in cascade or tile view.
The library windows are arranged and sized by default. In case of the cascade view, each
of the respective windows has the same default size but is shifted by title bar height and an
angle of 45°. In the tile view, the windows are sized according to the current size of the
LibraryEditor window, provided this does not remain under the minimum allowed size set
for a library window.
You can move the windows to new positions and/or resize them. When switching to
another view, changed window sizes will be reset to the default values.
To arrange multiple windows in cascade view:
1. Select Cascade from the Window menu.
To arrange multiple windows in tile view:
1. Select Tile from the Window menu.

3.4.3.4 Minimizing library windows and arranging icons

You can minimize a library window to an icon and arrange the icons present in a straight
line at the bottom of the LibraryEditor user interface. Minimizing a library window keeps the
corresponding library open but excludes the respective window from being displayed
among the other multiple windows.
To minimize a library window:

1. Click the library window's . This minimizes the active library window to an icon e.g.
.

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To arrange icons of minimized library windows:

1. Select Arrange Icons from the Window menu.

3.4.4 Changing the scaling of the m/z-axis of the Mass

Spectrum window
The scaling of the m/z-axis of the Mass Spectrum window can be changed by expanding,
contracting or shifting the axis using the mouse. While dragging the mouse or
moving/tilting the mouse wheel, the values are continuously updated to show the effect of
the changing.
To expand the m/z-axis:
1. Position the mouse cursor below the m/z-axis to display the Horizontal Scaling cursor
.
2. Do one of the following:
l Drag the cursor with the right mouse button pressed to the left until the desired

scaling is reached, and release mouse button.

l Move the mouse wheel backwards until the desired scaling is reached.

To contract the m/z-axis:

1. Position the mouse cursor below the m/z-axis to display the Horizontal Scaling cursor
.
2. Do one of the following:
l Drag the cursor with the right mouse button pressed to the right until the desired

scaling is reached, and release mouse button.

l Move the mouse wheel forwards until the desired scaling is reached.

To shift the m/z-axis:

1. Do one of the following:
l Position the mouse cursor below the m/z -axis to display the Horizontal Scaling

cursor . Drag the cursor with the left mouse button pressed to the left or right
until the axis is shifted as desired, and release mouse button.
l Position the mouse cursor on the m/z-axis. Tilt the mouse wheel to shift the axis as
desired.

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4 CREATING AND MANAGING LIBRARIES

To perform a library search on acquired, unknown spectra in DataAnalysis, LibraryEditor
allows you to build appropriate spectral libraries containing MS and MS/MS spectra and
UV spectra of the compounds you are interested in.
The following section describes how a new library is created and how an existing library
can be managed concerning opening, activating, saving, refreshing, exporting and
checking libraries as well as accessing NIST user libraries.

4.1 Creating a new library

You can create a new library of the Library File (*.mlb) format. This is required for building
a new library e.g., by importing and adding spectra or importing other libraries.
Each library must be placed in a separate folder. This is necessary since the various data
files which are generated during library set up will have identical names for all libraries
created, except for the library file (*.mlb) whose name you select.
On creating a new library, the specified .mlb file and the additional necessary files are set
up and saved in the selected folder and the library file is automatically opened.
To create a new library:

1. Click or select New from the File menu. This opens the Create New Library
dialog.
2. Navigate to the folder the new library should be saved to.
3. In Library Name, enter the name of the new library.
4. Click Create.
5. Build the newly created library.

4.2 Opening a library

LibraryEditor uses Windows conventions for opening library files. You can open a library
either from LibraryEditor or from Windows Explorer. LibraryEditor supports the drag-and-
drop functionality, i.e. you can open a library by dragging its file name (*.mlb) from
Windows Explorer into the LibraryEditor window. The opened library is displayed in a new
library window and the first compound contained is shown.

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To open a library from LibraryEditor's File menu:

1. Start LibraryEditor.

2. Click or select Open from the File menu. This opens the Open Library dialog.
3. Navigate to the folder that contains the library file (*.mlb) you want to open.
4. Double-click the desired library file or select the library file and click Open.
To open a library from LibraryEditor's recent file list:
1. Start LibraryEditor.
2. In the recent file list at the bottom of the File menu, click the desired file name.
To open a library from Windows Explorer using drag and drop:
1. Start LibraryEditor.
2. Start Windows Explorer.
3. Navigate to the folder which contains the library file (*.mlb) you want to open.
4. Click the desired library file and drag it with the left mouse button held down in the
LibraryEditor window and release mouse button.
To open a library from Windows Explorer with automatically starting
LibraryEditor:
1. Start Windows Explorer.
2. Navigate to the folder of the library you want to open and open it.
3. Double-click the library .mlb file. This starts LibraryEditor and opens the logon dialog.
4. Log in. This opens the selected library.

4.3 Activating a library

If more than one library is opened at a time you have to activate the respective library you
want to view and/or process. All currently open libraries are listed in the open library list at
the bottom of the Window menu. The active library is indicated by a check mark in front of
its name.
If the maximized window mode is active, i.e. only the active library is shown with its
corresponding library window being maximized, you can activate another library only by
selecting it from the open library list. If multiple windows are simultaneously displayed and
cover each other only partially, e.g. when the cascade view or tile view is active, you can

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activate the desired library by just clicking the respective library window. This puts the
respective library window on top.
To activate an open library:
1. From the Window menu, select the desired library from the open library list .
Alternatively, click the respective library window if visible.

4.4 Refreshing a library

You can refresh the active library. This is required if at least two computers within a
network access the same library. For example, on computers A and B the library X is
open; computer A is viewing entries and computer B is writing into the library. For
computer B, the library is refreshed automatically whereas Computer A will see the
changes made by computer B not automatically but after performing a refresh on the
library. Computer A will see also these changes after deactivating (= activating another
application) and re-activating LibraryEditor since this will cause an automatic refresh.
To refresh a library:
1. Activate the library you want to refresh.
2. Select Refresh from the File menu.

4.5 Saving changes of a library

When a spectrum is added to or deleted from the selected compound of the active library,
LibraryEditor automatically saves the change immediately when it has occurred.
When the selected compound has been altered with respect to its compound data or
spectrum data e.g., by editing the synonyms list or the Mass List of the selected mass
spectrum, you can decide whether these changes should be saved. You can save such
changes using the procedure described below. Alternatively, you can affirm the
confirmation request on saving yet not saved changes. This request will appear when the
current compound or its selected spectrum has been modified but still not saved and you
try to select another compound or spectrum.
To save changes of a compound or its spectrum:

1. Click or select Save from the Spectrum menu.

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4.6 Showing library properties

You can show properties of the active library concerning the library name and path, status,
number of compounds and spectra contained, and version number.
To show properties of a library:
1. Activate the library whose properties you want to show.

2. Click or select Properties from the File menu. This opens the Library
Properties dialog.

4.7 Entering a comment on a library

You can enter a comment on the active library. This is only possible for writable libraries.
To enter a comment on a library:
1. Activate the library on which you want to enter a comment.
2. Click or select Properties from the File menu. This opens the Library Properties
dialog.
3. In Comment, enter the comment.
4. To save the comment in the library, click Save Comment before you close the dialog.

4.8 Exporting a library

You can export the active library to Library File (*.mlb) or ASCII Library File (*.library)
format, which is fully NIST compatible. The *.library format allows loading the exported
library into the NIST. It is almost identical with the ASCII Spectrum File (*.spectrum)
format with the only difference that the *.library format can hold any number of spectra but
the *.spectrum format only a single one.
To export a library:
1. Activate the library you want to export.
2. Select Export Library from the File menu.
3. Navigate to the folder to which the exported *.library file should be saved.

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4. In Name, enter the name for the *.library file to be exported or select a name from the
folder list.
5. Select the format the library should be converted to.
6. If Library File (*.mlb) is selected, check Exclude compound information if only
compound names but no additional compound information should be included in the
exported library.
7. Click Save.
8. If you have chosen an existing file name, affirm the appearing confirmation request on
overwriting the existing file.

4.9 Accessing a NIST user library and locating the

NIST main library
LibraryEditor allows you to access a NIST user library (named User.dbu) not yet of the
Library File (*.mlb) format required by LibraryEditor. Access creates the corresponding
.mlb file ('library name'.mlb) that can be opened and processed in LibraryEditor.
Information about mass spectrum acquisition (e.g. polarity, MS/MS stage, precursor ion,
production) that is stored in the respective NIST user library is automatically entered in the
Acquisition Parameters tab of the corresponding mass spectrum if LibraryEditor can read
this information from the user library.
Additionally, you can specify the location of the NIST main library as an option, which
allows chemical structures from the NIST user libraries to be resolved from the NIST main
library.
To access a NIST user library with/without locating the NIST main library:
1. Select Access NIST Library from the File menu,. This opens the Access NIST
User Library dialog.
2. Navigate to the respective NIST user library folder and open it.
3. Double- click the User.dbu file or select it and click Open to generate the
corresponding .mlb file for the selected user library.

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4. If the location of the NIST main library has not been specified yet, first the NIST
Library dialog appears which allows you to enter the location as an option. If you want
to, enter the respective path or click , select the NIST main library in the appearing
NIST Main Library dialog and click Open. In the NIST Library dialog, click Yes to
generate the corresponding .mlb file for the selected user library with saving the
location of the NIST main library or click No if the .mlb file should be generated without
saving the NIST main library location.
5. The LibraryEditor dialog informs about successful creation of additional files for
accessing NIST (user) library. Click Yes to open library now; otherwise, click No.

4.10 Checking and rebuilding a library with

converting to new library format
You can check and rebuild a selected library of the Library File (*.mlb) format. This is
necessitated if error messages have appeared when performing library searches in
DataAnalysis and/or when browsing the respective library in LibraryEditor.
In addition, you can use library check and rebuild to convert libraries created with earlier
versions of LibraryEditor to the newest library format, which provides additional properties
and functionalities for compounds and mass spectra and supports UV spectra. It is
recommended to convert existing libraries set up with a previous LibraryEditor version to
the new library format to make use of the new properties and functionalities additionally
available. The version number of a library can be examined from the Properties
command from the File menu.
Note A prerequisite is that all installations containing a 'LibraryEditor' and all computers
containing spectral libraries are updated at least to 'DataAnalysis 4.2' or
'LibraryServer 2.2'.
You can also use library check and rebuild to reduce mass spectra consisting of a huge
number of masses to the most abundant ones. Rebuilding then creates a library containing
only spectra with at most the specified number of masses. The number of masses a
selected spectrum consists of you can examine from the Mass List tab.

Checking and rebuilding a library creates a new, rebuilt library while the original library is
still preserved. Depending on whether the original library is writable or read-only, library
check and rebuild proceeds as follows: For writable libraries, the rebuilt library replaces
the original one after this was saved to a new backup-subfolder named either 'BAK' or
'BAK_n' (with n ≥ 2). For read-only libraries, the rebuilt library is saved to a new subfolder

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named 'YYMMDDhhmmss' (Y: year, M: month, D: day, h: hour, m: minute, s: second) with
the original library remaining unchanged.
If the library you want to check and rebuild is open when checking is prompted, the library
is automatically closed and opened again after rebuilding is finished, i.e. after you have
clicked Close in the Check Library Progress dialog.
To check and rebuild a library:
1. Select Check Library from the File menu. This opens the Check Library dialog.
2. Navigate to the folder that contains the library file (*.mlb) you want to check.
3. Check Convert to most recent version if the checked library should be
automatically converted to the most recent library format version.
4. Check Limit mass spectra to N most abundant masses if you want to reduce
spectra containing a huge number of masses to a specified number of most abundant
masses and enter the desired number in the box to the right.
5. Click Open. While library check and rebuild is running, the Check Library Progress
dialog informs you about the progress of repair.
6. After rebuilding is finished, click Close.

4.11 Closing a library

You can close the active library if you do not want to have it open any longer. If changes
made to the last selected compound have not been saved yet, a confirmation request will
appear for saving theses changes.
To close a library:
1. Activate the library you want to close.
2. Select Close from the File menu.

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5 BUILDING LIBRARIES
LibraryEditor allows you to build specific libraries, which you can use for library search and
spectrum identification to be performed in DataAnalysis. Such libraries can hold one to
several MS, MS/MS and UV spectra for each compound present. Filling a library with data
includes adding spectra by importing single spectra or a complete library and then editing
the compound and/or spectrum data.
Building a library includes the following major steps:
l Adding spectra to the library.

l Processing the compounds and their spectra present in the library.

l Deleting spectra and compounds from a library.

5.1 Adding spectra to a library

To build a new library, you have to add MS, MS/MS or UV spectra to this library. This can
be done by first importing a mass spectrum from the file system and then specifying
whether the respective spectrum should be added as a new compound entry to the active
library or as a new (additional) spectrum to a compound already existing in the respective
library. Alternatively, you can add a new spectrum or compound directly from
DataAnalysis to an existing library. Or you can import another library into the active library
with all compounds not yet present in the target library being added automatically as new
compound entries and all spectra belonging to already existing compounds being added
as additional spectra to the respective compounds.
After adding, you can process a new compound or spectrum e.g. by editing the
corresponding data.

5.1.1 Importing a spectrum from the file system

You can import a mass spectrum of the ASCII Spectrum File (*.spectrum) or NIST ASCII
MS Spectrum File (*.msp) format or a UV spectrum of the UV Spectrum File (*.uv) or
ASCII Spectrum File (*.spectrum) format. This allows adding the respective spectrum to
the active library as either a new compound entry or a new (additional) spectrum for an
existing compound.
On importing, the respective spectrum is loaded in LibraryEditor without getting compound
ID and spectrum ID numbers. Corresponding data is shown in the library window. A

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compound name is entered automatically in Name consisting of the name of analysis the
spectrum derives from and corresponding retention time. To add the imported spectrum to
the active library, you can change the compound name to a desired new name and
perform the Add command from the Spectrum menu, which becomes enabled on
importing a spectrum.
To import a spectrum from file system:
1. Activate the library into which you want to import a spectrum.
2. Select Import from the Spectrum menu.
3. Select the file format of the data files to be shown in the folder list.
4. Navigate to the folder that contains the spectrum you want to import.
5. Double-click the respective spectrum. Alternatively, select the spectrum and click
Open.
6. Add the imported spectrum as a new compound entry or as a new spectrum to an
existing compound.

5.1.2 Adding a spectrum as a new compound entry

A spectrum you have previously imported into LibraryEditor can be added as a new
compound entry to the active library. This requires assigning the spectrum to a compound
name preferably not yet existing in the active library.
It is also possible to cut an already assigned spectrum from a compound of the active
library and add this spectrum as a new compound entry for this library.
When adding a spectrum as a new compound entry, a new compound is added to the
active library with getting a compound ID number for that library. The respective mass
spectrum is added as the compound's first spectrum getting a spectrum ID number.
Afterwards, you can add additional spectra to such a new compound.
To add an imported spectrum as a new compound entry:
1. Import the spectrum you want to add to the active library as a new compound entry.
2. In compound Name, enter a compound name preferably not yet existing in the library.

3. Click or select Add from the Spectrum menu. This adds the imported spectrum
as a new compound entry to the library.
4. If the Add New Spectrum dialog appears since the chosen compound name already
exists in the library, click New. This adds the spectrum with the existing compound
name given in New compound but a new compound ID number as a new compound
entry to the library.

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To cut a spectrum from a compound and add it as a new compound entry:

1. Select the compound of which you want to cut a spectrum in order to add it as a new
compound entry.
2. Select the spectrum you want to cut.

3. Click or select Cut from the Spectrum menu. This removes the spectrum from
the compound and puts it onto the clipboard.

4. Click or select Add from the Spectrum menu.

5. In the Add New Spectrum dialog,which shows in New Compound the name of the
compound the spectrum originates from, click New. This adds the spectrum with the
given existing compound name but a new compound ID number as a new compound
entry to the library.
6. In the Add New Spectrum dialog,which shows in New Compound the name of the
compound the spectrum originates from, click New. This adds the spectrum with the
given existing compound name but a new compound ID number as a new compound
entry to the library.

5.1.3 Adding a spectrum as a new spectrum to an existing

compound
A spectrum you have previously imported into LibraryEditor can be added to the active
library as new (additional) spectrum of an existing compound. This requires assigning the
spectrum to a compound name already existing in the active library.
When adding a spectrum to an existing compound, the spectrum is added as an additional
spectrum with getting a spectrum ID number.
To add an imported spectrum as a new spectrum to an existing compound:
1. Import the spectrum you want to add to the active library as an additional spectrum of
an existing compound.
2. In compound Name, enter the name of the existing compound you want to add the
spectrum to.

3. Click or select Add from the Spectrum menu.

4. In the Add New Spectrum dialog, select from the list of existing compounds the
compound to which you want to add the imported spectrum and click Add to. This
adds the spectrum to the selected compound.

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5.1.4 Adding a spectrum directly from DataAnalysis

You can add a spectrum from DataAnalysis directly to an existing library using the
DataAnalysis command Add to Library (see below). The adding operation can be
performed when LibraryEditor is running as well as when it is closed.
Line and profile mass spectra as well as UV spectra can be added. In contrast to line
spectra for which all mass lines present will be exported to the target library, for profile
spectra only the detected peaks will be exported. You can add a single spectrum or
multiple selected spectra either of the same or of different compounds at once.
To add a spectrum from DataAnalysis, you have to specify the compound name of the
spectrum/spectra to be added and the target library in the corresponding DataAnalysis
dialog. The spectrum/spectra can be added either to a pre-existing compound in the
chosen library or as a new compound entry. You can define how to proceed if the target
library already contains a compound of the specified name.
When a spectrum is added to a library, some specific data associated with the spectrum
(e.g. instrument type, ionization method, MS/MS stage, precursor ions) are automatically
entered as well as the compound details specified by the user.
When LibraryEditor is already running and the chosen target library is currently open when
the adding operation from DataAnalysis is performed, you have to refresh the respective
library in LibraryEditor to directly get access to the new added compound or spectrum.
To directly add a single or multiple selected spectra from DataAnalysis:
1. In DataAnalysis, select a single or several spectra or compounds to add them to a
custom library.
2. From the Identify menu, select Parameters and click the Library Search - Add tab.
In Add N most abundant masses, specify the maximum number of most abundant
masses to be contained in the resulting library spectrum.
3. Right-click the data window that displays the spectrum and select Add to Library.
Alternatively, you can click or select Add to Library from the Identify menu. This
opens the Spectra tab of the Add Spectra to Library dialog. The selected
spectrum/spectra is/are listed in Add compounds/spectra.
4. Check Auto-name if the compound should be added under an auto-name consisting
of the analysis name and the compound's retention time. This will automatically add
the entry '[analysis name]-[retention time]' in Compound name. Otherwise, leave
Auto-name unchecked.

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5. If Auto-name is unchecked, enter the explicit compound name in Compound name.

This is only allowed for a single selected compound.
6. In Library, select the target library the spectrum/spectra is/are to be added to. Do one
of the following:
l Enter path and name of the desired library.

l Click and select the library in the Select Library dialog.

7. Click the Compound Details tab if you want to enter information on the specified
compound. Do the desired entries and/or selections.
Note The Compound Details tab is only available if spectra of one compound are
selected or the Auto-name option is not selected.
8. Click the Options tab and select the option that defines how to proceed if the specified
compound name already exists in the chosen target library.
9. Click OK.
10. If no compound of the specified name exists in the chosen target library, the
spectrum/spectra is/are added to the library as a new compound entry.
11. If a compound of the specified name already exists in the target library, adding is
performed according to the settings defined in the Options tab of the Add Spectra to
Library dialog.
If If compound exists, ask for action is selected, the Add New Spectrum dialog
appears. In this case, do one of the following:
l To add the spectrum/spectra as a new compound entry, click New.

l To add the spectrum/spectra to an already existing compound, select the desired

compound from the list of existing compounds and click Add to.
12. If LibraryEditor is already running and the chosen target library is currently open,
refresh the respective library in LibraryEditor to get direct access to the new added
compound or spectrum.

5.1.5 Importing a library into another library

You can import a library of the Library File (*.mlb), ASCII Library File (*.library) or NIST
ASCII MS Library File (*.msp) format into the active *.mlb library in order to add the
compounds and/or mass spectra contained in the import library to the target library.
For library import, default values for certain acquisition parameters can be defined to be
automatically assigned to an imported mass spectrum if the respective parameter is
unspecified. Furthermore, you can choose if an imported spectrum that has the same CAS

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number or name as a compound already contained in the target library should be merged
into that compound or added as a new compound entry.
Note If needed, default parameter values assigned to mass spectra during import can be
individually changed afterwards in the Acquisition Parameters tab.

To import a library:
1. Import the library into which you want to import another library.
2. Select Import Library from the File menu. This opens the Import Library dialog.
3. Select the type of library (*.mlb, *.library or *.msp format) you want to import.
4. Navigate to the folder with the respective library.
5. Double-click the desired library file or select the file and click Open. This opens the
Default Import Parameters dialog.
6. If desired, specify default acquisition parameter values to be assigned to an imported
mass spectrum in case of unspecified values. In addition, define how to proceed with
spectra having the same CAS number or name as a compound already contained in
the target library.
7. Click OK to import the selected library.
8. After import is completed, click Close in the import information displayed.

5.1.6 Exporting a spectrum

You can export the active spectrum to the ASCII Spectrum File (*.spectrum) format which
in case of a mass spectrum is fully NIST compatible. This allows importing the exported
spectrum into another library opened in LibraryEditor.
To export a spectrum:
1. Activate the spectrum you want to export.
2. Select Export from the Spectrum menu. This opens the Export Spectrum dialog.
3. Navigate to the folder to which the exported *.spectrum file should be saved.
4. In Name, enter the name for the *.spectrum file to be exported or select a name from
the folder list.
5. Click Save.
6. If you have chosen an existing file name, affirm the appearing confirmation request on
overwriting the existing file.

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5.2 Processing compounds and spectra of a library

You can process the compounds and mass spectra currently contained in a library.
For a compound, you can edit its compound data and synonym list and assign a structure
formula to it that will be displayed in the spectrum display when the respective compound
is selected. In addition, you can import compound information into a library or export it. For
a mass spectrum you can edit its Mass List, acquisition parameters and spectrum info. For
a UV spectrum, you can edit its acquisition parameter and spectrum info.
To process compound or spectrum data the respective compound or spectrum must be
selected, i.e. its corresponding data must be displayed in the active library window.

5.2.1 Selecting a compound of a library

You have to select the compound you want to view or process. Only one compound of a
library can be selected at a time. The selected compound displays in the active library
window.
There are two ways to select a desired compound. You can go step-by-step through the
active library or you can directly select a compound by searching the library for it.
To select a compound by browsing the library:

1. Go step-by-step through the active library using the respective buttons , , ,

until you have reached the desired compound.
To select a compound directly:

1. Click or select Find Compound from the Compound menu. This opens the
Find Compound dialog.
2. Select the search criterion you want to use e.g. Compound ID or Name.
3. For the search criterion selected, enter the respective number or name.
4. Click OK.

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5.2.2 Selecting a spectrum of a compound

A library can contain several spectra for one compound, e.g. from different MS/MS stages
or ionization methods. To view a spectrum available for the active compound you have to
select this spectrum from the compound's Mass Spectra or UV Spectra list. This will result
in the data of the respective mass or UV spectrum being displayed and allows you to view
and, if desired, process the respective spectrum.
To select a mass spectrum of a compound:
1. Select the desired compound.
2. In the Mass Spectra list, click the mass spectrum you want to select.
To select a UV spectrum of a compound:
1. Select the desired compound.
2. In the UV Spectra list, click the UV spectrum you want to select.

5.2.3 Editing compound data

The compound data available for the selected compound of the active library can be
edited. Editing compound data includes the data displayed in the Compound data field as
well as the InChI and SMILES code data, the external database data and the synonyms
list of the compound.
Note Saving changed compound data is only possible for writable libraries.

5.2.3.1 Editing the Compound data field data

You can edit the data of the selected compound shown in the Compound data filed
concerning the compound name, nominal mass, CAS number, chemical formula, InChI
key and comment. The nominal mass is only editable when no chemical formula is
available. The compound ID, the monoisotopic mass and average mass are not editable.
To edit the compound data of a compound:
1. Select the compound whose compound data you want to edit.
2. Make new or change existing entries in the Name, Nominal mass, CAS number,
Chem. formula, InChI key and/or Comment entry field provided the respective field

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is not read-only.

3. Click to save changes.

5.2.3.2 Editing the InChI code or key and/or the SMILES code of a
compound

You can edit the InChI code or key and/or the SMILES code of the selected compound.
Note Attaching InChI and SMILES keys and codes is only available for ‘User 3.0’ or
higher library versions. To upgrade existing libraries of earlier version see the
Check Library command.

To edit the InChI code or key and/or the SMILES code of a compound:
1. Select the compound whose InChI code or key or whose SMILES code you want to
edit.
2. Click InChI & SMILES. This opens the InChI and SMILES dialog.
3. Enter a new or change the existing SMILES code, InChI code and/or InChI key in the
corresponding entry field.
4. Click OK.

5. Click to save changes.

5.2.3.3 Editing the external database entries of a compound

You can edit the IDs of external databases for the selected compound. New external
database entries can be added, existing entries can be changed or removed.
Note Attaching external database IDs is only available for ‘User 3.0’ or higher library
versions. To upgrade existing libraries of earlier version see the Check Library
command.

To add a new external database entry:

1. Select the compound whose external database entries you want to edit.
2. Click External DBs in the Compound data field. This opens the External Databases
dialog.
3. Select the external database you want to add from the drop-down box and enter the
corresponding ID in the entry field. Then click Add
4. Repeat step 3 for each database entry you want to add.

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5. Click OK.

6. Click to save changes.

To change or remove an external database entry:
1. Select the compound whose external database entries you want to edit.
2. Click External DBs in the Compound data field. This opens the External Databases
dialog.
3. From the External database entries list, select the external database entry you want
to change or remove.
4. To change the entry: Change the external database ID in the entry field as desired and
click Change.
To remove the entry: Click Remove.
5. Repeat steps 3 to 4 for each external database entry you want to change or remove.
6. Click OK.

7. Click to save changes.

5.2.3.4 Editing the synonyms list of a compound

You can edit the synonyms list of the selected compound. New synonyms can be added,
existing synonyms can be changed or removed.
To add a new synonym:
1. Select the compound whose synonyms list you want to edit.
2. Click Synonyms. This opens the Edit Synonyms dialog.
3. In the Synonyms entry field, enter the new synonym name and click Add.
4. Repeat step 3 for each synonym you want to add.
5. Click OK.

6. Click to save changes.

To change or remove a synonym:
1. Select the compound whose synonyms list you want to edit.
2. Click Synonyms. This opens the Edit Synonyms dialog.
3. From the Synonyms list, select the synonym you want to change or remove.
4. To change the synonym: Change the synonym name in the entry field as desired and
click Change.

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To remove the synonym: Click Remove.

5. Repeat steps 3 to 4 for each synonym you want to change or remove.
6. Click OK.

7. Click to save changes.

5.2.4 Importing compound information into a library

You can import compound information stored in Comma Separated Values File (*.csv),
Tab Separated Values File (*.tsv), Mol File (*.mol) or Structure Data File (*.sdf) format into
the active library.
A CSV resp. TSV compound information file can contain information about one or several
compounds concerning e.g. their chemical formula, nominal mass, CAS number, NIST
number, synonym(s) or a comment. It must be created meeting specific requirements.
SDF compound information is a collection of mol files, which will be assigned to
compounds by name.
When importing a compound information file other than Mol File into the active library, the
library is searched for all compounds having compound names identically to compound
names contained in the imported file. When importing Mol files, the file name of the Mol file
must match the compound name or any of its synonyms. If a compound is found, its
current compound data is supplied or replaced by the new compound information from the
imported file. If no such compound is found importing of the compound information file will
not have any effect on the respective library.
Note If Mol Files type is selected, multiple files can be selected. All other types of files
accept only one file to be selected.
Note Saving imported compound information is only possible for writable libraries.
To import compound information:
1. Activate the library into which you want to import compound information.
2. Select Import Compound Information from the File menu. This opens the Import
Compound Information dialog.
3. Navigate to the folder that contains the compound information file(s) you want to
import.
4. Double-click the respective *.csv or *.tsv or *.mol or *.sdf file. Alternatively, select the
file(s) and click Open.
If Mol Files type is selected, multiple files can be selected. All other types of files accept
only one file to be selected.

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5. Click to save changes.

5.2.5 Exporting compound information of a library

You can export the compound information of the active library in either the Comma
Separated Values File (*.csv) or Tab Separated Values File (*.tsv) format. This allows you
to load the respective information e.g. in Excel. The exported file includes information
about each compound of the library concerning its name, formula, nominal mass, CAS
number, and comment, if available.
To export compound information:
1. Activate the library of which you want to export compound information.
2. Select Export Compound Information from the File menu. This opens the Export
Compound Information dialog.
3. Navigate to the folder to which you want to save the exported file.
4. Select the file format into which the compound information should be converted.
5. In File name, enter the name for the export file, or select a name from the folder list.
6. Click Save.
7. If you have chosen an already existing file name, affirm the appearing confirmation
request if you wish to overwrite the existing file.

5.2.6 Assigning structures to compounds

A chemical structure of the Mol File (*.mol) format can be imported and assigned to the
selected compound of the active library. The chemical structure will be displayed ín the
Structure window. In addition, you can export a chemical structure currently assigned to a
compound or delete it from the compound.
Note If you have already specified the location of the NIST main library chemical
structures from NIST user libraries can be resolved from the NIST main library.

5.2.6.1 Importing a chemical structure for a compound

You can import a chemical structure of the Mol File (*.mol) format into the active library and
assign it to the selected compound. If a chemical structure is already assigned to the
respective compound, the imported structure will overwrite the current one. The structure
is in the Structure window.
Note Saving an imported chemical structure is only possible for writable libraries.

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Tip Alternatively to importing a single chemical structure, you can use the Import
Compound Information command from the File menu to import an appropriate
Structure Data File (*.sdf) file in the active library allowing you to assign chemical
structures to several compounds in the library at once.

To import a chemical structure for a compound:

1. Select the compound for which you want to import a chemical structure.
2. Select Import Structure from the Compound menu. This opens the Import
Structure dialog.
3. Navigate to the folder that contains the *.mol file you want to import.
4. Double-click the desired *.mol file or select the file and click Open.

5. Click to save changes.

5.2.6.2 Exporting the chemical structure of a compound

You can export the chemical structure of the selected compound of the active library in the
Mol File (*.mol) format .
To export a chemical structure of a compound:
1. Select the compound whose chemical structure you want to export.
2. Select Export Structure from the Compound menu. This opens the Export
Structure dialog.
3. Navigate to the folder to which the exported *.mol file should be saved.
4. In Name, enter the name for the *.mol file to be exported or select a name from the
folder list.
5. Click Save.
6. If you have chosen an existing file name, affirm the appearing confirmation request on
overwriting the existing file.

5.2.6.3 Deleting the chemical structure from a compound

You can delete the chemical structure assigned to the selected compound of the active
library. This results in the structure being removed from the Structure window.
Note Saving the deletion of the chemical structure is only possible for writable libraries.

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To delete a chemical structure from a compound:

1. Select the compound whose chemical structure you want to delete.
2. Select Delete Structure from the Compound menu.

3. Click to save changes.

5.2.7 Editing spectrum data

The spectrum data available for the selected spectrum of the active library can be edited
and the changes saved to the compound the respective spectrum corresponds to. Editing
mass spectrum data includes the Mass List of the mass spectrum, its acquisition
parameters and spectrum info. Editing UV spectra includes the acquisition parameter and
spectrum info; the Wavelength List cannot be edited.
Note Saving changed spectrum data is only possible for writable libraries.

5.2.7.1 Editing the Mass List of a mass spectrum

When a mass spectrum is imported into LibraryEditor either from the file system or directly
from DataAnalysis the respective m/z and corresponding abundance values are
automatically entered in the Mass List.
You can edit the Mass List of the selected mass spectrum displayed in the Mass List tab by
adding new masses, changing existing masses and their abundances or removing
masses. If you have removed the current base peak (100% mass) or changed its
abundance below the abundance of another mass, you can re-normalize the Mass List
accordingly. Changing the Mass List results in the line spectrum displayed in the Mass
Spectrum window being automatically changed accordingly.
Furthermore, you can attach an imported chemical structure (as Mol File format (*.mol))
and/or a specified chemical formula to a selected mass. When a mass is annotated with a
chemical structure or formula, the entry in the Mass list is marked with a leading ‘O’.
Note Attaching chemical structures and formulas is only available for ‘User 3.0’ or
higher library versions. To upgrade existing libraries of earlier version see the
Check Library command.

To add a new mass:

1. Select the mass spectrum whose Mass List you want to edit.
2. Click the Mass List tab.

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3. Click New.
4. In Mass, enter the m/z value to be added.
5. In Abundance, enter the corresponding abundance.
6. Click in the Mass List. This enters the new mass and its abundance in the Mass List.
7. Repeat steps 3 to 6 for all new masses you want to add.

8. Click to save changes.

To change the m/z value and/or abundance of a mass:
1. Select the mass spectrum whose Mass List you want to edit.
2. Click the Mass List tab.
3. From the Mass List, select the mass whose m/z value and/or whose abundance you
want to change.
4. In Mass , enter the desired m/z value and/or in Abundance , enter the desired
abundance.
5. Click in the Mass List. This changes the selected mass accordingly.
6. Repeat steps 3 to 5 for all masses you want to change.
7. If you have changed the abundance of the current 100% mass below the abundance
of another mass, click Normalize to re-normalize the Mass List. This sets the now
most abundant mass to an abundance of '999' and changes the abundance values of
the other masses accordingly.

8. Click to save changes.

To attach a chemical formula to a mass:
1. Select the mass spectrum whose Mass List you want to edit.
2. Click the Mass List tab.
3. From the Mass List, select the mass to which you want to attach a chemical formula.
4. Enter the chemical formula in the Formula entry field. This attaches the chemical
formula to the selected mass.

5. Click to save changes.

To attach a chemical structure to a mass:
1. Select the mass spectrum whose Mass List you want to edit.
2. Click the Mass List tab.
3. From the Mass List, select the mass to which you want to attach a chemical structure.
4. Click Attach. This opens the Import Structure dialog.

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5. Select the chemical structure (*.mol) to be attached and click Open. This attaches the
structure to the selected mass and displays it in the Structure window on the Mass List
tab.

6. Click to save changes.

To remove a chemical structure and/or formula from a mass:
1. Select the mass spectrum whose Mass List you want to edit.
2. Click the Mass List tab.
3. From the Mass List, select the mass whose chemical structure and/or formula you
want to remove.
4. To remove the chemical structure: Click Remove under Structure.
To remove the chemical formula: Remove the formula from the Formula entry field.

5. Click to save changes.

To remove a mass:
1. Select the mass spectrum whose Mass List you want to edit.
2. Click the Mass List tab.
3. From the Mass List, select the mass you want to remove.
4. Click Remove.
5. Repeat steps 3 and 4 for all masses you want to remove.
6. If you have removed the current 100% mass, click Normalize to re- normalize the
Mass List. This sets the now most abundant mass to an abundance of '999' and
changes the abundance values of the other masses accordingly.

7. Click to save changes.

5.2.7.2 Editing the acquisition parameters of a spectrum

You can edit the acquisition parameters of the selected spectrum displayed in the
Acquisition Parameter(s) tab. When a spectrum is imported into LibraryEditor either from
the file system or directly from DataAnalysis , the information on essential acquisition
parameters that is contained in the imported file will automatically be entered. You can edit
the acquisition parameters of a spectrum by making new entries and/or changing existing
entries.

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To edit the acquisition parameters of a spectrum:

1. Select the spectrum whose acquisition parameters you want to edit.
2. In the Acquisition Parameter(s) tab make the desired new entries or changes.

3. Click to save changes.

5.2.7.3 Editing the spectrum info of a spectrum

You can edit the spectrum info of the selected spectrum displayed in the Spectrum Info
tab. When a spectrum is imported into LibraryEditor, either from the file system or directly
from DataAnalysis, certain information on the acquired analysis this spectrum derives from
will automatically be entered as well as operator information.
You can edit the spectrum info except the read- only entries in Analysis name ,
Instrument name, Date, Operator name, and Change date by adding new or changing
existing entries.
To edit the spectrum info of a spectrum:
1. Select spectrum whose acquisition parameters you want to edit.
2. Click the Spectrum Info tab.
3. Make the desired new entries or changes, if allowed.

4. Click to save changes.

5.2.8 Deleting spectra from a compound

Deletion of a spectrum from a compound can be performed by using either the Delete or
the Cut command from the Spectrum menu.
Note Using the Cut command instead of the Delete command allows an accidentally
removed spectrum to be re-added to the compound or an intentionally removed
spectrum to be added as a new compound entry.

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5.2.8.1 Deleting a spectrum from a compound

You can remove the selected spectrum from the active compound and delete it
permanently from the library by using the Delete command.
To delete a spectrum from a compound:
1. Select the spectrum you want to delete.

2. Click or select Delete from the Spectrum menu. This removes the spectrum from
the compound and permanently deletes it from the library.

5.2.8.2 Cutting a spectrum from a compound

You can remove the selected spectrum from the active compound and put it intermediately
onto the clipboard by using the Cut command. This allows the removed spectrum to be
added as a new compound entry to the active library by using the Add command from the
Spectrum menu. If you have removed the spectrum from the compound by mistake, you
can re-add it. The removed spectrum will stay on the clipboard as long as no adding is
performed or another compound is selected.
To cut a spectrum from a compound:
1. Select the spectrum you want to cut.

2. Click or select Cut from the Spectrum menu. This removes the spectrum from
the compound and temporarily puts it onto the clipboard.

5.2.9 Deleting compounds from a library

If you want to delete a compound from the active library you have to delete all
corresponding spectra. The respective compound is automatically deleted when its last
spectrum is deleted.
To delete a compound from a library:
1. Select the compound you want to delete.
2. Successively delete all spectra available for this compound.

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6 BROWSING AND SEARCHING LIBRARIES

You can browse through the active library by scrolling through compounds contained in
this library. Alternatively, you can directly search the active library for a compound that
meets a given specification. For example, this allows you to quickly check whether a
particular compound is already contained in the respective library.

6.1 Going to compounds contained in a library

If you want to select a compound in the active library for viewing and, if desired, processing
it you can use different ways to go to it. Alternatively, you can search for it directly e.g. by
compound name.
Selecting the first compound of a library:

1. Click or select First from the Compound menu.

Selecting the previous compound of a library:
1. Click the Compound box' down spin button. If the focus is set here, the mouse wheel
can be used, too. Alternatively, click or select Previous from the Compound
menu.
Selecting the next compound of a library:
1. Click the Compound box' up spin button. If the focus is set here, the mouse wheel can
be used, too. Alternatively, click or select Next from the Compound menu.
Selecting the last compound of a library:

1. Click or select Last from the Compound menu.

6.2 Searching a library for a certain compound

You can search the active library for a certain compound which you have to specify by
either its compound ID number, (one of) its spectrum ID number(s), compound name,
CAS number, nominal mass or chemical formula. This allows you to search a library for
the presence of a given compound or to select quickly a compound, which you know to be
contained in the respective library. The latter is advantageous in the case of large libraries

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because it can keep you from time-consuming clicking systematic through the compounds
contained until you will reach the desired one.
With 'User 2.2' or higher library versions, compound search by compound name also finds
compounds with similar names. Thus, compounds can be found without their names being
entered completely and perfectly right. For example, this allows for searching a library for
all compounds, which names start with e.g. “Methyl” or “Desmethyl”. Also, using simple
wildcards as well as 'regular expressions' (= special wildcards) is supported.
Depending on whether or not one or more compounds is/are found that meet (s) the
specified criterion one of the following will occur:
l If only one compound is found, the respective compound is shown in the library window.
l If more than one compound is found, the Find Compound Result dialog appears
which lists all compounds found with corresponding Compound ID, Name, CAS
number and Chemical formula if available. You can use the Show button to show the
selected compound.
l If no compound is found, a corresponding message appears informing you that the
library 'name' does not contain a compound of the specified criterion 'entry'. On quitting
this message, the Find Compound dialog appears again.
To search a library for a certain compound:

1. Click or selectFind Compound from the Compound menu. This opens the Find
Compound dialog.
2. Select the search criterion you want to use.
3. If you want to search by Name and want to use 'regular expressions', check Use
'regular expressions' for search by 'Name'.
4. Enter the desired number or name (with or without simple wildcards/regular
expressions) in the corresponding box on the right.
5. Click OK. One of the following will occur:
l If only one compound is found, this is shown in the library window.

l If more than one compound is found, the Find Compound Result dialog appears.

To show a compound of the list, select it and click Show.

l If no compound is found, a corresponding message appears.

6. If the compound search was not successful, repeat steps 2 to 5 if desired.

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7 APPENDIX

7.1 LibraryEditor toolbar

LibraryEditor 4.4 provides in its toolbar the following buttons:

Button Menu > Command Shortcut Used to ...

File > New Ctrl+N Create a new library.

File > Open Ctrl+O Open an existing library.

File > Properties Alt+Enter Show properties of active

library and add comment.
Edit > Cut Ctrl+X Cut selection.

Edit > Copy Ctrl+C Copy selection.

Edit > Paste Ctrl+V Paste clipboard content.

Compound > First Alt+Home Select first compound.

Compound > Previous Alt+Left Select previous compound.

Compound > Next Alt+Right Select next compound.

Compound > Last Alt+End Select last compound.

Compound > Find Compound F3 Specify a compound to search

for.
Spectrum > Add Add selected spectrum to
active library.
Spectrum > Save Ctrl+S Save the changes made to
selected spectrum.
Spectrum > Cut Ctrl+Shift+X Cut the selected spectrum.

Spectrum > Delete Ctrl+Shift+Del Delete selected spectrum.

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7.2 LibraryEditor menus

LibraryEditor 4.4 provides the following menus and commands:

File menu Command Used to ...

New Create a new library.
Open Open an existing library.
Refresh Refresh the active library.
Close Close active library.
Access NIST Access NIST library and user
Library libraries.
Import Import selected compound
Compound information.
Information
Export Export compound information
Compound of active library.
Information
Import Library Import selected library into
active library.
Export Library Export active library.
Check Library Check and rebuild selected
library.
Properties Show properties of active
library and add comment.
Recent file Open selected library.
Exit Close LibraryEditor.

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Bruker 7 Appendix

Edit menu Command Used to ...

Undo Undo last performed editing
operation.
Cut Cut selection.
Copy Copy selection.
Paste Paste clipboard content.

Compound menu Command Used to ...

Find Compound Specify a compound to search
for.
Import Structure Import structure of the
compound.
Export Structure Export structure of the
compound.
Delete Structure Delete structure of the
compound.
First Select the first compound.
Previous Select the previous
compound.
Next Select the next compound.
Last Select the last compound.

Spectrum menu Command Used to ...

Import Import a spectrum.
Export Export selected spectrum.
Add Add imported spectrum.
Save Save changed spectrum.
Cut Cut selected spectrum.
Delete Delete selected spectrum.

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7 Appendix Bruker

View menu Command Used to ...

Toolbar Show/Hide toolbar.

Status Bar Show/Hide status bar.

Window menu Command Used to ...

Cascade Arrange open library windows
cascade-like.
Tile Arrange open library windows
tile-like.
Arrange Icons Arrange icons of minimized
library windows.
Open window list Select open library window to
activate library.

Help menu Command Used to ...

Help Topics Start LibraryEditor Help.
License License present LibraryEditor
installation or view license
information.
Operator Log in specified operator.
Lock All Lock all Bruker Compass
Applications applications supporting
Compass Security Pack.
About Compass Show program information.
LibraryEditor

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Bruker 7 Appendix

7.3 LibraryEditor shortcuts

LibraryEditor 4.4 provides the following shortcuts:

Shortcut Menu > Command Used to ...

Alt+F4 File > Exit Close LibraryEditor.
Alt+Enter File > Properties Show properties of the active library
and add comment.
Alt+Home Compound > First Select the first compound.
Alt+End Compound > Last Select the last compound.
Alt+Left Compound > Previous Select the previous compound.
Alt+Right Compound > Next Select the next compound.
Ctrl+C Edit > Copy Copy selection.
Ctrl+I Spectrum > Import Import a mass spectrum.
Ctrl+N File > New Create a new library.
Ctrl+O File > Open Open an existing library.
Ctrl+S Spectrum > Save Save changed mass spectrum.
Ctrl+V Edit > Paste Paste clipboard content.
Ctrl+X Edit > Cut Cut selection.
Ctrl+Z Edit > Undo Undo last performed editing
operation.
Ctrl+Alt+K Help > Lock All Applications Lock all Bruker Compass applications
supporting Compass Security Pack.
Ctrl+Shift+Del Spectrum > Delete Delete selected mass spectrum.
Ctrl+Shift+X Spectrum > Cut Cut selected mass spectrum.
F1 Help > Help Topics Start LibraryEditor Help.
F3 Compound > Find compound Find a compound.
F5 File > Refresh Refresh the active library.

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Bruker 8 Index

8 INDEX Compound data; editing 56

Compound information
Exporting 60
A Importing 59
Compound search 67
Accessing NIST user libraries 45 Compounds
Acquisition Parameter tab (UV spectrum) 33 Adding 50
Acquisition Parameters tab (mass spectrum) Compound data field 22
26 Deleting 66
Acquisition parameters, editing 64 Deleting chemical structures 61
Activating libraries 42 Editing compound data 56
Assigning chemical structures to Exporting chemical structures 61
compounds 60 Exporting compound information 60
Auto-generated operator groups in Importing chemical structures 60
LibraryEditor 14 Importing compound information 59
Searching for 67
B Selecting 55, 67
Structure display 31
Browsing libraries 67 Converting libraries to new library format 46
Bruker Daltonik GmbH 3 Creating libraries 41
Building libraries 49 Customizing the user interface 36
Adding spectra 50-52 Cutting spectra 66
Cutting spectra 66
Deleting compounds 66 D
Deleting spectra 65-66
Exporting spectra 54 Deleting
Importing compound information 59 Chemical structures 61
Importing libraries 53 Compounds 66
Importing spectra 49 Spectra 65-66

C E
Changing Editing
Password of operator 17 Acquisition parameters 64
Scaling of m/z-axis 40 Compound data 56
Checking libraries 46 External database entries 57
Chemical structures of compounds InChI code/key 57
Assigning 60 Mass Lists 62
Deleting 61 SMILES code 57
Exporting 61 Spectrum data 62
Importing 60 Spectrum info 65
Command line options 9 Synonyms lists 58
Compliance mode 11 Entering comment on library 44
Compound data field 22 Exporting
Compound data field data, editing 56 Chemical structures 61

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8 Index Bruker

Compound information 60 Library windows

Libraries 44 Arranging 39
Spectra 54 Arranging icons 39
External database entries, editing 57 Manipulating 37
Minimizing 39
G Moving 38
Resizing 38
Going to compounds in a library 67 LibraryEditor
Auto-generated operator groups 14
I Closing 19
Importing Command line options 9
Chemical structures 60 Compliance mode 11
Compound information 59 Installing 9
Libraries 53 Locking 18
Spectra 49 Logging in 16
InChI code/key, editing 57 Menus 70
Installing LibraryEditor 9 Non-Compliance mode 11
Rights in UserManagement 13
L Shortcuts 73
Starting 15
Libraries Toolbar 69
Accessing NIST user libraries 45 Uninstalling 9
Activating 42 Unlocking 18
Adding compounds 50 User interface 21
Adding spectra 50 UserManagement 12
Browsing 67 Locating NIST main library 45
Building 49 Locking
Checking 46 Bruker Compass applications 18
Closing 47 LibraryEditor 18
Converting to new library format 46 Operator 16-17
Creating 41 Logging in operator 16
Entering comment 44
Exporting 44 M
Going to compounds 67
Importing 53 Managing libraries 41
Managing 41 Manipulating library windows 37
Opening 41 Mass List tab 28
Rebuilding 46 Mass Lists, editing 62
Refreshing 43 Mass Spectra list 25
Saving 43 Mass Spectra tab 25
Searching for compounds 67 Mass Spectrum window 30
Selecting 42 Menus 70
Showing properties 44
Library properties, showing 44
N
Non-Compliance mode 11

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Bruker 8 Index

Normalizing Mass Lists 62 Exporting 54

Importing 49
O Selecting 56
Spectrum Info tab (mass spectrum) 27
Opening libraries 41 Spectrum Info tab (UV spectrum) 34
Operator Spectrum info, editing 65
Auto-generated groups 14 Starting LibraryEditor 15
Changing password 17 Status bar, showing and hiding 37
Locking 16-17 Structure window 31
Logging in 16 Synonyms list, editing 58
Rights in LibraryEditor 13
Unlocking 17 T
Operator rights in LibraryEditor 13
Toolbar 69
P Toolbar, showing and hiding 37

Processing compounds and spectra 55 U

Q Uninstalling LibraryEditor 9
Unlocking
Quick reference tables 69 Bruker Compass applications 18
LibraryEditor 18
R Operator 17
Rebuilding libraries 46 User interface
Refreshing libraries 43 Customizing 36
Running LibraryEditor in Compliance or Non- Description 21
Compliance mode 11 UserManagement 12
UV Spectra List 32
S UV Spectra tab 32
UV Spectrum window 36
Saving libraries 43
Searching libraries 67 W
Selecting
Compounds 55, 67 Wavelength List tab 35
Libraries 42
Spectra 56
Shortcuts 73
SMILES code, editing 57
Spectra
Adding 49-52
Cutting 66
Deleting 65-66
Editing acquisition parameters 64
Editing Mass Lists 62
Editing spectrum info 65

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