1

minispec Plus

Administration Manual

Version 4.0

Date of Revision:

June 18, 2012

Bruker Biospin GmbH

CMR

Silberstreifen

76287 Rheinstetten

Germany

Tel.: +49 721 5161-6141

Fax.: +49 721 5161-6237

minispec@bruker.de

http://www.bruker-biospin.com/td-nmr.html

2

minispec Plus Software Manual (Administration)

Manual Version 1.2

Software Version 4.0, June 2012

Copyright 2012 Bruker BioSpin GmbH The text, figures, and programs have been worked out with the utmost care. However, we

cannot accept either legal responsibility or any liability for any incorrect statements which

may remain, and their consequences. The following publication is protected by copyright. All

rights reserved. No part of this publication may be reproduced in any form by photocopy,

microfilm or other procedures or transmitted in a usable language for machines, in particular

data processing systems without our written authorization. The rights of reproduction through

lectures, radio and television are also reserved. The software and hardware descriptions

referred to in this manual are in many cases registered trademarks and as such are subject to

legal requirements.

This manual is part of the original documentation for Brukers the minispec with minispec Plus software.

3

Table of Contents

1 Intention of this Document ........................................................................................... 4

2 Technical Aspects ....................................................................................................... 5

2.1 Requirements for minispec Plus installation ............................................................. 5

2.2 Installation Procedure ........................................................................................... 7

2.3 The First Run ......................................................................................................... 9

3 How minispec Plus works ............................................................................................ 12

3.1 Supported hardware .......................................................................................... 12

3.2 Software Design ................................................................................................. 13

4 Configuration of minispec Plus .................................................................................... 15

4.1 Environment ...................................................................................................... 15

4.1.1 Format of the export files ................................................................................. 17

4.2 minispec ............................................................................................................ 19

4.3 Calibration ........................................................................................................ 21

4.4 Data base ......................................................................................................... 24

4.5 Temperature Control .......................................................................................... 26

4.6 Application ........................................................................................................ 27

5 Other administrative Tasks .......................................................................................... 32

5.1 User Account Configuration ................................................................................ 32

5.1.1 User Group Definition and Default Users ........................................................... 32

5.1.2 Create and Modify User Accounts ................................................................... 34

5.2 Action Log ......................................................................................................... 35

5.3 Error Log ............................................................................................................ 35

5.4 Archiving of the Back End Database ................................................................... 36

5.5 Change Password .............................................................................................. 37

5.6 Modifying the Excel Templates ......................................................................... 38

5.6.1 General Modifications..................................................................................... 38

5.6.2 Enlarging the displayed number of rows ........................................................... 38

5.6.3 Adding Macros ............................................................................................... 39

6 Installation of OPUS 7 ................................................................................................. 40

7 Troubleshooting ......................................................................................................... 49

7.1 General ............................................................................................................. 49

7.2 Microsoft Office Professional without Service Pack 1 .......................................... 49

7.3 HP Tools ............................................................................................................. 50

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1 Intention of this Document

The intention of this document is to provide the operator of minispec Plus with

a brief introduction to

the technical requirements and the installation procedure of the

software.

the basic idea of minispec Plus, which is a graphical user interface

working on top of a database for measuring and reporting minispec

measurements.

starting up with the software, the configuration and the intended use.

Please check the documentation on the installation CD, especially regarding

the use of the minispec and Bruker the minispec Software. Please pay attention to safety instructions and notes in the pre-installation manual, too.

Concerning the details of chemometric data processing, please refer to the

OPUS QUANT reference manual, which is provided with the OPUS software.

5

2 Technical Aspects

2.1 Requirements for minispec Plus installation

A minispec instrument which is either a mq-series, mq-one or LF-series.

minispec ProFiler instruments are not supported.

A PC with Windows Windows7 32bit, Service Pack 1, English or German.

If your Windows language is different, please make sure that the language for non-Unicode programs is set to English. To do this, open

the Control Panel via the Windows Start menu; then navigate to

Region and Language and then open the page Administrative. If you encounter an error messange when starting minispec Plus, click on

Change system locale and set the system locale to English. You have to restart your PC to notice the effect. Please note that other software

which is installed on your PC may not work properly with this Windows

setting.

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Installation of Microsoft Excel 2010 32bit Service Pack 1 (for example

included in Microsoft Office Standard 2010 SP1). If you upgrade from

earlier minispec Plus versions, first upgrade MS Excel / Office to version

2010 before you try to install minispec Plus 4.0.

minispec Plus also requires Microsoft Access Runtime which is installed

during the minispec Plus installation. An already installed full version of

Microsoft Access

2010 Service Pack 1

works fine, too.

However, if there is

a trial version of

Access installed,

please remove it.

After a certain

number of starts of

minispec Plus, you

would be

prompted a

request from

Microsoft to

upgrade your

Access installation

and unless you do

so, minispec Plus

would no longer run.

To have minispec Plus installed, the installation CD must contain a file

named .ini (e.g. ND3342.ini) which contains the

necessary licenses. At least the licenses for the PNMR Server (license ID

232323 and for one of the calibration modes (Classic: 230000,

Chemometric: 231000, No Calibration: 233000) must be included.

Typically licenses for application groups and for temperature control

are also listed.

The licenses are also printed on the back of the CD case. If you do not

own the necessary licenses, please order them from Bruker:

1. Note the minispec instrument serial number. It can be found on

the rear of the minispec electronic unit).

2. Contact Bruker, through your local office or by email to

minispec@bruker.de, to place the order of the licenses and provide

the minispec instrument's serial number.

3. The license number will be returned.

For chemometric data processing, the Bruker program OPUS has to be

installed. See Chapter 6.

7

To enable data export, a default printer has to be installed. However

this does not have to be a physical printer: there are programs which

generate files instead of sheets of paper, which appear just as 'real'

printers in the Control Panel. For example, the MS Office CD supplies MS

Office Document Image Writer as such a program.

If you have already worked with Bruker the minispec Software on the same PC please note that ...

Bruker the minispec Software Version 2.59 Rev. 2 or higher is required. (See also Bruker the minispec Software Help about the minispec). For correct installation see BeforeFirstRun.txt on the installation CD and the instructions below.

Only applications named *_server.app run with minispec Plus. Do not

change the path or name of these files.

2.2 Installation Procedure

Every care has been taken that your measurement and calibration

data will not be affected by this installation. However, for safety

reasons, we recommend you to backup all your data before starting

with the installation. Bruker cannot accept any liability for lost data.

Log in to the Windows operating system with administrator permissions

and ensure that no other programs are running during the installation.

Run setup.exe on the installation CD to install the minispec software and follow the

prompts during installation procedure. It is recommended that you accept the default

installation paths, as suggested by the setup program. During the installation of

minispec Plus, the Access Runtime is installed. Please accept the license terms and

click on Continue.

Afterwards the Access Runtime Service Pack 1 is installed. Please follow

these steps, too.

Figure 1: Installation of Access Runtime Service Pack 1

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Figure 2: Accept the license terms for Service Pack 1

At the end of the installation, a new icon will appear on the

desktop labeled minispec Plus.

In case of a mq series instrument, a second icon labeled

Bruker the minispec to start the standard minispec software is displayed on the desktop. In any case the basic

minispec software can be started via the Windows start

menu.

The Default path for installation of minispec.exe is:

C:\Program Files\Bruker the minispec\. You can change the

path as desired. It is also technically possible to install several versions of

the minispec software on the same PC. However this is not

recommended.

Initialization files used by a previous version of the minispec software are

not removed if the installation is upgraded.

When you upgrade from an earlier version of minispec Plus and if you

used one of the Bruker SR applications, please note that the ExpSpel file

sr_server.app was changed to sr_server2.app. Older SR calibrations and

methods will no longer work with minispec Plus 4.0 and are hidden

automatically during the upgrade process. You have to create new

calibrations/methods with the upgraded SR application.

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2.3 The First Run

It is assumed that the installation was performed correctly and you are logged

in to the PC with administrator rights.

Steps 1 to 5 are only necessary when the PC has not been connected to the

instrument before.

1. Run Bruker the minispec Software from the desktop icon or start menu. The Welcome Box should appear. Click Setup... from the

Welcome Box, and enter the password. By default no password is

defined In this case click twice the 'OK' button.

2. In the Setup window, press the Select button to set up the connection to the minispec electronic unit. On the very first access to the

instrument, an input of a valid minispec IP-address is necessary

(typically 192.168.1.1 for mq-series and LF-series, 192.168.1.200 for

mqone). Click OK until the Welcome Box closes. 3. A correct connection of the minispec system to the electronic unit is

indicated by an output of '...Connected to the minispec NDxxxx' in the

result bar. Please note the serial number (NDxxxx where xxxx is a four-

digit number). It will be needed for configuration of the minispec Plus

software. In case of mqone instruments, the serial number will start with

NE, i.e. '...Connected to the minispec NExxxx'.

4. Run a Daily Check for instrument validation. 5. Close Bruker the minispec software. 6. Double click on the minispec Plus icon and log in as 'Admin' .

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Figure 3: Log in window

7. minispec Plus automatically prompts you to enter the serial number for

the minispec to connect to (see Figure 4). For mq-series and LF-series this

is NDxxxx, where xxxx is a 4-digit number. In case of a mqone minispec,

the serial number will start with NE, e.g. NE1234. Alternatively you can

quit the dialog box and leave DEMO which allows software

demonstration without the need of being connected to a minispec

instrument.

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Figure 4: First run: Enter the serial number of the connected instrument.

8. If you want, you can browse through the pages of the configuration

window to adjust minispec Pluss settings to your requirements (see chapter 4). Click the button Apply to save the configuration data, then leave the configuration window via Exit button. Now minispec Plus

is ready for use.

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3 How minispec Plus works

3.1 Supported hardware

Figure 5: Devices supported by minispec Plus

minispec Pluss main purpose is the control of a minispec instrument (LF-series, mqone, mq-series). mqone instruments from mid-2011 on allow dummy scans

just as mq-series instruments do. If you own an older mqone, you can upgrade

FPGA and firmware of the instrument. However this has to be done with

utmost care in order to keep the instrument functional. If you are unsure how

to do the upgrade please contact your Bruker representative.

In addition, several auxiliary devices are supported:

The Bruker BVT 3000 serves to set the sample temperature in the probe, using

liquid nitrogen as cooling medium for low temperatures or gaseous nitrogen

for high temperatures.

minispec Plus can read sample weights directly from a balance which is

connected to the PC. The mass is stored in minispec Plus and used for NMR

signal normalization.

minispec Plus

mq-series

BVT 3000

mqone

LF90

Balance

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3.2 Software Design

Figure 6: Architecture of minispec Plus

The architecture of minispec Plus is such that the user interface is separated

from the database storage and from the NMR acquisition program

minispec.exe (see Figure 6).

The minispec Plus front end (C:\Program Files\Bruker the minispec\

minispec Plus\minispec Plus FE.mde) contains the user interface, i.e. the

visible part of the software you are working with. It does not communicate

directly with the hardware, but rather with programs like Bruker the minispec Software (minispec.exe) to control the minispec instrument and BVT.exe to

control the tempering unit BVT 3000. This is why during measurements the

Windows task bar shows these programs. However as long as minispec Plus is

running, they cannot be accessed directly.

The frond end exports data to Microsoft Excel and communicates with

OPUS for chemometric data processing.

The minispec Plus back end (minispec Plus BE.mdb) is the database where

all data concerning measurement, calibration, and configuration are stored.

Please consider that a loss of the back end means a loss of all measured

data. Bruker therefore recommends a regular backup of the back end file. A

data base can be restored simply by defining the backup file as the new

backend data base in minispec Plus (Figure 6, Data Base Definition). If you set value on the recorded NMR data, also backup the files in the raw

data folder defined in the calibration section of the configruation window

(Figure 7).

MS Access

m+ Front End

m+ CTE

MS Excel

OPUS

m+ SYS m+ Back End

minispec.exe

BVT.exe

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For chemometric calibrations it is also important to backup the calibration files

created with OPUS. They are stored in the paths defined in your calibrations.

The system database (m+ SYS) (minispec Plus SYS.mdb) contains

configuration information for the front end. The m+ CTE file

(minispec Plus SYS.mdb) is an auxiliary database for Calibration Transfer

Exports.

All minispec Plus files run on top of MS Access. The Access runtime is

automatically installed during the minispec Plus installation.

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4 Configuration of minispec Plus

In order to configure minispec Plus you have to use an account with

administrator rights. In the main menu click on Administration, then on Configure Environment. The configuration window is opened providing six pages to edit the settings.

4.1 Environment

Figure 7 depicts the Environment section, which holds software specific

settings:

Figure 7: minispec Plus Program Environment.

Path for archiving the data base: minispec Plus allows you to archive previously acquired data which is no longer of current interest. The default

path where to store the archive data base is given here. The archiving

process is described in chapter 5.4.

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Default Path for (Excel) export files defines the default path for exporting data to Microsoft Excel or ASCII files. This default path is used within the

calibration and also within the measurement menu.

The check box Open Excel File determines whether the exported Excel file is opened immediately after the export is finished.

Max. Mass defines the maximum allowed mass which can be entered in measurement and calibration procedures. Its purpose is to avoid serious

typing errors.

For making sample mass dependent minispec measurements more

comfortable, the direct communication with a balance (either Sartorius or

Mettler protocols) is possible, allowing an automatic transfer of sample masses

to minispec Plus. The Balance option has to be selected, and consecutively, the balance type has to be specified in the appearing box. The balance has

to be connected to the PC. The interface parameters have to be specified in

Bruker the minispec Software. Further information about this step is available in the users manual of the mq minispec.

Some balances support an animal weighing mode which automatically averages a number of readings taken during a given time span. This mode is

very convenient in combination with the LF-series for weighing animals which

move during the weighing process and thus make a normal result unreliable.

The animal weighing mode has to be configured directly with the balances panel. minispec Plus requires no further configuration. To find out whether your

balance supports the animal weighing mode and how to configure it, check

your balances manual. Decimal Places specifies the number of digits that are displayed after the decimal point of numerical results. This number depends on the application

and the measurement accuracy. In general 4 digits should not be exceeded.

In addition, the accuracy of the sample mass can be specified, which is

application specific (for example animal weighing compared to weighing of

yarns).

The Remove mass entry after every measurement option refers to the measurement and calibration windows where a sample mass has to be

entered. You may want to switch this feature off if you want to measure

samples with the same mass repeatedly or set up input-less measurements

when combined with consecutive numbering of samples.

Show Tip Texts defines the appearance of tool tip texts on buttons and test fields as shown below.

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The option Show previous measurements defines if summarized information about previous measurements is displayed in the calibration and

measurement windows.

Define Sample Batch before Measurement Session allows the user to define sample batches grouped in studies before measurement procedure to speed

up the measurements and simplify the process further. This feature can neither

be combined with indirect SFC measurements nor with BVT.

In case the numbering of samples in the measurement mode should be

made automatically, the option Consecutive Numbering of Samples can be activated. The sample name is composed of Sample and the maximum number of samples measured in the actual sample batch plus one.

If the instruments sample detector is switched on and a weightless application is in use, the consecutive numbering can be used for

measurements without the need to enter any sample specific information.

Input-less measurements can also be performed if a mass is required, and

Remove mass entry after every measurement is deactivated.

In some cases it is important to export measured data points automatically

after each measurement, for example to support feed back in automated

processes. This is done if the Data Transfer option is set: A single data point is stored in one of the two commonly known data formats xml or csv. The target

folder is the export path specified above. This feature is only available for

classic data processing.

4.1.1 Format of the export files

1) XML

The field names are used as tags.

2) CSV (comma separated values)

Colons are used as delimiter if the decimal separator is a comma.

Commas are used as delimiter if the decimal separator is a dot.

The first row lists the field names and the second row contains the values.

Field description

Pos. Name Format Description

1 SampleName Text, max. 255

characters

textual description of sample

2 SampleMass float optional, mass of sample when

entered

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Pos. Name Format Description

3 Result1 float measurement result, number of

digits depends on configuration

4 Result2 float optional, only if two results are

taken simultaneously

5 Unit text % or g

6 Batch text, max. 255

characters

name of the sample batch

7 Calibration text, max. 255

characters

name of calibration used for

analysis of the samples

8 AcquisitionDate date and time timestamp of measurement

9 Comment text, max. 255

characters

sample comment

10 Valid text OK = successful measurement

Err = error during measurement

11 Outlier text In = measurement in valid range

out = measurement out of valid

range

12 User text, max. 50

characters

name of the user who performed

the measurement

File name __YYYYMMDD_HHMMSS.[xml|csv]

Timestamp of the Export:

YYYY = year

MM = month

DD = day

HH = hours

MM = minutes

SS = seconds

Example of a XML-file

name: tsample_tbatch_ 2005_11_02_102512.xml

19

-

-

tsample

4

2.135

%

tbatch

OPU_MSD

2005-02-11T10:24:32

OK

in

a

Example of a CSV-file

name: Sample25_comp_20090602_112417.csv

"SampleName","Result1","Unit","Batch","Calibration","Acquisitio

nDate","Comment","Valid","Outlier","User"

"Sample25","39.01754","%","comp","ne9995fidComp",6/2/2009

11:24:17 AM,"","OK","in","admin"

4.2 minispec

The page minispec (Figure 8) defines some hardware settings: The Serial Number of the instrument to be connected to has to be specified (NDxxxx for mq- and LF series / NExxxx for mqone). It can be found on the rear

of the electronic unit).

If you control two or more minispec instruments with one PC you can switch

between them using this serial number box and store all acquired data in one

data base.

The Path is the installation path of the latest used Bruker the minispec Software (minispec.exe). It is not recommended to have two installations of minispec Software on the

same PC. However if you use such a setup, please make sure you use the

correct version of minispec.exe. To define the version of Bruker the minispec Software, close minispec Plus and then start Bruker the minispec Software. The path in minispec Plus will be set automatically with the next start of

minispec Plus.

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Figure 8: Page minispec of the minispec Plus Configuration

The Sample Detector enabled checkbox defines whether measurements are started, when the sample tube is inserted into the instrument or immediately

by a click on the Start Measurement button. It is not relevant for measurements with a tempered probe head / BVT 3000.

A click on the Update Settings button starts the correspondent procedure (see Figure 9). It performs a setup of all instrument specific NMR parameters:

o receiver dead time is determined

o resonance condition is adjusted by variation of field offset

o magnet homogeneity is determined

o adjustment of the detection angles

o pulse lengths are determined

o receiver gain is tuned

o internal check adjustment procedures

Update Settings is very rarely required, for example when the Daily Check is

not passed although the proper sample is inserted and instrument

temperature is ok.

You will be prompted to remove the sample and after the determination of

the receiver dead time to insert the Daily Check sample. The following part of

the Update Setting procedure will take several minutes.

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Figure 9: During an Update Settings.

For SFC instruments, also the additional SFC calibration standard samples

have to be measured and the so-called k, f and o factors are determined.

4.3 Calibration

In the Calibration page (Figure 10), the calibration and data processing mode is chosen. For each of the processing methods a license number is

stored in the corresponding NDxxxx.ini or NExxxx.ini file. Only if such a

license is available, the calibration mode option can be chosen.

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Figure 10: Calibration configuration menu, Classic calibration mode is chosen.

The first data processing method is the classic calibration mode, where a

characteristic NMR parameter is directly correlated to a material property,

e.g. oil content in seeds. In this case, the minimum number of calibration

samples is to be defined. As classic TD-NMR measurements use linear

regression models, the minimum accepted number of calibration samples is

two. However, it is recommended to increase that number for a better

reliability of the calibration. For some methods a polynomial fit leads to better

results than a linear regression; in this case, 3 is the minimum number of

samples.

In the second mode, the chemometric capabilities of OPUS are used for

deriving material properties from NMR signals (Figure 11). The OPUS program is

opened when required for data exchange and processing. Therefore the

OPUS installation path has to be defined according to the current OPUS

installation, i.e where the OPUS.exe file is located.

mq-series and LF-series instruments support all chemometric applications;

mqones only support simple pulse sequences like FID, Hahn echo and solid

echo.

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Figure 11: Calibration configuration menu, Chemometric processing mode selected.

The third possibility is measurement without using a sample calibration (Figure

12). Parameter sets are defined and used for subsequent measurements. Next

to the usage of applications like in classic calibration mode, relaxation data

can be obtained and processed by using this option. Relaxation

measurements are not possible with mqone instruments due to pulse sequence

restrictions.

Figure 12: Calibration configuration menu, measurements without calibration selected.

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In addition, the Path for minispec data files for minispec raw data (*.mdt

files) is configurable here. The main path can be specified in more detail by

adding the sample batch and / or the user name. The raw data of each

minispec measurement are stored in ASCII format in the specified folder using

the sample name and the date of acquisition in order to guarantee both a

simple identification mechanism and an unique data file name, e.g. C:\Bruker minispec Plus Data\RawData\myBatch\Admin\mySample_200

90607_0942177.mdt. This feature also allows alternative methods of manual

data processing.

4.4 Data base

The minispec Plus software was designed to be in compliance with the 21 CFR

part 11 regulation (i.e. Code of Federal Regulations article 21 part 11).

Therefore, all actions and errors are logged in the locked back end database file. Error/Action Logging can be switched on or off (Figure 13), according to your preferences. When logging is switched off the database file

size will grow slower.

Figure 13: Page for logging option and password definition.

In this context the requirements for passwords are set. The window appearing

when clicking Password Properties contains the specifications each password within minispec Plus has to fulfill (Figure 14). If the first checkbox

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Password required is un-checked, the log in requires only the name of the user in order to apply the according rights. Only the electronic signing requires

the entry of a password in any case.

According to these settings, accounts will be disabled automatically when an

account has not been used for more than the defined time span or there

have been too many failed login attempts. Only an administrator can then re-

activate the disabled account (see Chapter 5.1.2).

Figure 14: Password policy options.

As explained in chapter 3.2, all data is stored in a Microsoft Access

database, the so-called back end file, which has the extension *BE.mdb. Its

default location is

C:\Program Files\Bruker the minispec\minispec Plus\. To change

this location, copy the file minispec Plus BE.mdb manually into another

folder and click Data Base Definition (Figure 15). Select the folder path and file to be used as back end database. Click on Apply. One example of when you would need to change this path is if you want the back end file to

be stored on a network drive. This file will continually increase in size as more

measurement sessions and operations are performed with minispec Plus.

Please make sure that the computer drive where the back end file is stored

provides adequate size. It is also recommended that a backup copy is

created on a regular basis.

26

Figure 15: Define Database Connection.

Another option is to work with two different back end files one for testing purposes and the other one for production. With the Data Base Definition function you can switch between testing and production data.

A third option is to use one PC to control two or more minispec instruments. If

you can either keep the data of both instruments in one back end file or use

separate ones and switch the back end files to connect with the other

instrument.

4.5 Temperature Control

Automated temperature control is described in a separate manual. This

feature of minispec Plus can only be used together with the minispec mq

hardware. It is available with a corresponding license allowing an automated

temperature control with the BVT3000 of time domain NMR measurements.

The temperature unit (Kelvin, Celsius or Fahrenheit) is required for indirect SFC

measurements, too, and is defined on this page.

27

Figure 16: Temperature Definition

4.6 Application

minispec Plus includes a pool of NMR time domain applications which are

organized in groups of practical scope. The configuration page Application (Figure 17) lists all application groups in minispec Plus. The ones which are

licensed in the NE/NDxxx.ini file are checked. Only applications in selected

application groups are available for calibration and measurement.

For SFC instruments, the option Solid Fat Content (SFC) in Fat Compositions is selected. Whenever this entry is activated, the main menu of minispec Plus

shows SFC Method Definition rather than Calibrate, no matter if other application groups are selected or not. For more details please refer to the

minispec Plus manual for classic applications.

The button Toggle SFC Mode activates or deactivates the entry Solid Fat Content (SFC) in Fat Compositions on the left hand side. If the ND/NExxxx.ini file contains a license for SFC (230005) the SFC group will be

activated after each start of minispec Plus.

28

Figure 17: Tab Application in the configuration part of minispec Plus. In this window, application groups can be chosen which are then available in the calibration part.

A click on Configure Application lists the applications grouped by their processing methods. The application lists for classic calibration and no

processing are identic; the chemometric calibration mode comprises other

applications.

29

When a data set is marked by mouse click and the data is edited, a pen

appears, indicating that the underlying data set in a database table is

changed (e.g. Fat and Water Analysis as in Figure 18). Pressing the ESC button cancels your changes and restores the original data set.

The pulse sequence, the corresponding timing and the processing of data are

characteristic for a certain time domain application. A minispec Plus

application is primarily defined by a fixed ExpSpel file describing the NMR

pulse sequence. The administrator has access to the timing parameters by a

click on Define / Show Parameters. minispec Pluss NMR applications are defined according to worldwide standards. These standard applications are locked so that no changes can

be made. However, it may be necessary to apply minor adaptations to

special requirements. This can be achieved by duplicating an existing Bruker

standard application and modifying timing and processing parameters.

Figure 18: Editing applications

Mark the new application by mouse click and by a click on the Edit button a pen appears, indicating that you can change the applications name, group

and locked flag. Pressing the ESC button cancels your changes. Only locked applications are available for calibration and measurement. Be

sure to lock only after you have checked the applications timing as

applications cannot be un-fixed. To check or modify the timing click on

Define / Show Parameters (see Figure 18).

30

Figure 19: Define / Show Parameters Menu. The visualized pulse sequence is applied.

This window (Figure 19) shows the NMR signal and the timing windows for its

analysis. Please change the NMR parameters only when you are familiar with

the underlying TD-NMR measurement principles. Bruker cannot guarantee

that an application with new timing will work properly. In order to test the

signal response of a special sequence, a Pilot Scan can be performed with Check NMR Signal. The pulse sequence and the timing specified in the application will be used together with values to be entered for gain and

scans to perform a minispec measurement (Figure 20).

31

Figure 20: Define / Show Parameters. A NMR signal is acquired with the parameters previously

defined.

The NMR signal remains visible until you click the Stop button.

Note that the minispec hardware is not equally suited for all applications. It is

possible that an applications sampling window overlaps with the instruments receiver dead time, so that not enough data points can be acquired. In this

case you are prompted to use an appropriate application, i.e. move the

sampling window so that you can be sure it begins after the receiver dead

time is over.

32

5 Other administrative Tasks

By clicking on this button Administration in minispec Plus main menu the following window appears (Figure 21), giving access to various administrative

tasks in addition to the above mentioned configuration.

Figure 21: Administrative tasks

5.1 User Account Configuration

5.1.1 User Group Definition and Default Users

There are three user groups which can be used for account configuration.

They provide increasing levels of user control for operating minispec.

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User Group Rights

Administrator administration, calibration, measurement

Calibrate calibration, measurement

Measure measurement

The next table summarizes the hierarchy of user groups and the primary types

of operations that each user group can perform. For example, a user who

only needs to measure samples can obtain an account with measurement

rights only. A person that needs to make measurements as well as calibrations

could obtain an account with calibration and measurement rights. A plant

managers or the facilitys specialists account might be configured as Administrator. The administrator has the most control of all user groups. You will notice that various options of the minispec Plus software are grayed or hidden when a user groups Calibrate or Measure are used.

Function, type of operation Measure Calibrate Administrator

Create a new sample batch + + +

Perform minispec measurements + + +

Delete data points (measurement

results)

- + +

Sign a sample batch - + +

Validate minispec instrument via

Daily Check + + +

Perform Update Settings - + +

Define new calibration and its

parameters

- + +

Perform calibration measurements - + +

Delete / recover data points in

calibration data sets

- + +

Sign calibration - + +

Configure user accounts - - +

Configuration of minispec Plus

program

- - +

Access to action and error logging - - +

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Upon installing the minispec Plus software there are three default users

corresponding to the three levels of user rights:

User Name Password User group Language

Admin admin Administrator English

Calibrate calibrate Meas and Calib English

Measure measure Operator English

Bruker recommends to change the default passwords if you set value on

security. Make sure that the Admin password is documented elsewhere

because if you cannot login with administrator rights, there is no possibility to

recover the default settings. A good practice is to create at least a second

administrator account to provide a fallback option.

5.1.2 Create and Modify User Accounts

To configure user accounts you have to be logged on with administrator

rights. In the Administration window (Figure 21) click on User configuration to display the User Account Configuration window (Figure 22). To add a new user account, click the Add User button ; to edit an existing user account, select the desired user and click the Edit User button. In both cases you can set the group to which the account belongs to, a flag if

the user has to change the accounts password and if the account is enabled at all. The user name cannot be altered after creation of the

account.

Figure 22: User Account configuration menu. New accounts are defined here, existing

accounts can be modified or deleted.

According to the password settings (see Chapter 4.4) the Enabled flag is unchecked automatically when an account has not been used for more

days than the defined time span has or if there have been too many failed

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login attempts. If this happened, an administrator can re-activate the

disabled account.

To delete a user account, select the user and click the Delete User button. Neither the default Admin account nor the currently logged in account can

be deleted.

5.2 Action Log

minispec Plus provides an audit trail stored in the back end data base which

can be displayed by a click on the View Action Log button. The Action Log (Figure 23) contains all actions relevant for measurement,

calibration, and administration. The enormous amount of information which is

collected along with usage of the program can be filtered by date, action

type and user name. These filters can be set in the upper part of the window.

After configuring the filter, click the Apply button. By default, only actions of the current day are listed.

Figure 23: Default View of the Action Log window.

Some actions include more detailed information which are shown in the text

box in the windows footer. The action log can be printed or exported to either Excel or ASCII text files.

5.3 Error Log

If an unexpected error occurred during your work with minispec Plus you can

check out what happened in the Error Log (Figure 24).

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Figure 24: Error Log in minispec Plus. Errors occurring during operation are recorded and are

listed in this window.

After a click on the View Error Log button, a window listing the errors occurred during minispec Plus operation is displayed. The date of the error

creation can be used as filter parameter. Enter a date, confirm by return key,

and the filter will be applied. The usual export functions are also available.

5.4 Archiving of the Back End Database

Eventually your back end file size grows towards the maximum size of 2GB. By

archiving, its size can be reduced and the contents are stored on another disk

(or a CD). To archive your back end database file click the Archiving button and the window Database Archiving will appear (Figure 25). An example of the default path and file name for an archive database file is:

C:\Bruker the minispec\minispec Plus Data\Archive\

minispec Plus BE_20090608_142912.mdb. This default file suffix shows that

the file will be archived on June 8, 2009 at 14:29:12. In the lower field of the

archiving window you can set the cutoff date for the archive file that you are

about to create. A typical example would be to archive all data up to two

months previous to the current date. The complete back end file will be

copied to the archive file. In the current back end file measurements and log

entries older than the cutoff date are deleted.

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Figure 25: Archiving window for the back end database.

After clicking OK, you are prompted that the archiving procedure will need some time. The archiving process can be canceled or started at this point.

If you want to examine the data in the archived data base later on, click on

Configure Environment in the administration window (Figure 21). Then navigate to data base and Data Base Definition (Figure 15). By entering the name of the archive database the front end will link it. After logging in you

can have a look at the data, but you cannot modify it. In order to switch

back to the current back end, navigate to Data Base Definition and enter the corresponding file name.

5.5 Change Password

There are three reasons why a user account password is changed:

o Depending on the password policy the user may need to change the

minispec Plus login password at the first log in.

o Password expiration time is exceeded.

o Any user may decide to change his/her password.

To change your own password, click the Change password button in the administration window (Figure 21). Then you have to type in the old password

once, and then the new password twice. Click Apply and exit using the open door button. After the next login the new password will be required.

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5.6 Modifying the Excel Templates

5.6.1 General Modifications

Excel templates are used for a suitable presentation of measurement and

calibration results when exported to Excel files. You can adapt the templates

to your requirements concerning colors, column widths, column order, cell

formatting etc. To do so, please follow these steps.

1. Select the appropriate template from the list: Template Name Function

CalibResult.xltx Classic calibration

CalibResultTwoCalib.xltx Oil and Moisture calibration

ChemCalibResult.xltx Chemometric calibration

CalibStability.xltx Classic calibration validity

CalibStabilityTwoCalib.xltx Oil and Moisture calibration validity

MeasResult.xltx Classic measurement

MeasResultSFC.xltx direct SFC measurement

MeasResultSFCI.xltx indirect SFC measurement

MeasResultTwoCalib.xltx Oil and Moisture measurement

ChemResult.xltx Chemometric measurement

NoCalibResult.xltx Measurements without calibration

RelaxResult.xltx Relaxation measurement

2. Create a backup copy of the template file C:\Program Files\Bruker the minispec\minispec Plus\

ExcelTemplates\.xltx

3. Open Excel from Windows Start Menu (do not double click on

.xltx)

4. Load your chosen template using the Excel menu.

5. Apply your changes

6. Save the template.

5.6.2 Enlarging the displayed number of rows

There is also a maximum number of data sets which are displayed:

Calibration files: up to row 150

Measurement files: up to row 500

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Calibration validity files: up to row 8000

If you measured more samples than displayed in the Excel file, you can easily

enlarge the number of rows. During the above-mentioned sequence of steps,

do the following at stage 5 Apply your changes. Mark the first few rows and move the cursor to the lower right corner of the

selection. The cursor then changes its shape to a cross(see Figure 26).

Figure 26: How to enlarge the number of rows in Excel.

Then click the left mouse button and drag it down to as many rows as you

want.

5.6.3 Adding Macros

Excels macro capabilites allow you to add functional extensions to your Excel files which are beyond look and feel modifications. However *.xltx

templates are protected, i.e you cannot store macros within them. If you want

to use macros with minispec Plus templates, you have to open your template

first and store ist as a macro-enabled template, indicated by the *.xltm

filename extension. For example you can open MeasResult.xltx and store it as

MeasResult.xltm and then add your macro code. When you export data from

minispec Plus, it will automatically use the *.xltm file if there is one, otherwise it

will take the default template. The resulting export file will be stored

accordingly as a macro-enabled workbook (*.xlsm instead of *.xlsx).

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6 Installation of OPUS 7

An extensive description of OPUS installation and its features can be found in the original OPUS documentation. This chaper provides only a hands-on

workflow to set up OPUS for chemometric processing of minispec Plus data.

1. When you install OPUS, start setup.exe with administrator rights:

When prompted if you want to continue, click yes. 2. Select the language of your choice.

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3. Click on Next.

4. Check Skip this step and click on Next.

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5. Check I accept the terms of the license agreement and click on Next.

6. Enter your user and company name, then click on Next.

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7. Activate Compact and click on Next.

8. Choose the installation folder. It is strongly recommended, NOT to

install OPUS 7 in C:\Program Files, because user rights are too

limited in this path.

minispec Plus expects the OPUS folder to be C:\OPUS. If you

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define another folder, you also have to change it in minispec

Plus, too (see Figure 11).

9. Check on No, skip this step and click on Next.

10. Click on Install

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11. Now the software is installed, which may take a few minutes. You

can skip the printout of the installation protocol. Finally, on the

next window do not check I want to start OPUS and click on Finish

12. For the first time start right click on the OPUS Icon on the desktop

and select Run as administrator

13. Log on with User ID Default and password OPUS. 14. Click on Setup / Register OPUS and enter the registration data

which comes with the OPUS DVD.

15. Log off and log on a gain (now Run as administrator is not necessary.

16. Click on Setup / customize toolbars. On the Commands page, choose the category Evaluate.

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Select the item Setup Quant 2Method and drag it to the toolbar at the top of OPUS main window. Do the same with Quantitative Analysis 2. IMPORTANT: Use the Quant 2 commands, not the Quant commands.

17. If you want to use Multi Evaluation, also drag the commands

Multi Evaluation Setup (old) and Multi Evaluation Test (old). IMPORTANT: Take the commands with the suffix (old), not the

ones without the suffix. Finally your toolbar should look like this:

18. If you want to use Multi Evaluation, the necessary folders to store

the methods have to be created. The easiest way to do this, is to

click on the icon Multi Evaluation Setup (old) (the one which displays the tool tip text Configure ME Method). Then click on Load Multi Evaluation Method. Enter an arbitrary method name and click on Open.

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No method is loaded, but the necessary folders

(C:\OPUS_70\MultiEvaluation\ etc.) are created.

19. To avoid message boxes appearing in OPUS after every

measurement click on Setup /User Settings and open the page

New File:

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Check the option Add new spectrum to window and click on OK.

Now OPUS is setup to be used in combination with minispec Plus.

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7 Troubleshooting

7.1 General

Bruker strives to supply you with instructional and accurate documentation.

Therefore we encourage you to tell us how we are doing. Please send us your

suggestions for improvements, corrections, or bug reports. If there is anything

you particularly liked, tell us as well. With your input and assistance, Bruker can

continually improve its products and documentation. You can send your

messages and correspondence via e-mail, FAX, telephone, or mail. It is

important to include the document name, product name, version number,

and page number in your response. Thank you for your help.

7.2 Microsoft Office Professional without Service Pack 1

If you use a Version of Microsoft Office 2010 version including a full version of

Access, the following message appears when minispec Plus is started:

Figure 27: Error message when Service Pack 1 is missing.

Do NOT click on OK, but on Cancel. Then install Service Pack 1 for Microsoft

Office 2010. You can download it for free from:

http://www.microsoft.com/download/en/details.aspx?id=26622

(as at April, 2012)

If you accidentally clicked on OK, delete the file minispec Plus FE.mde and re-start the installation and select the Recover Last Known option.

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7.3 HP Tools

On one occation, repeated crashes of the minispec software occurred, when

a certain load was on the processor and the HP (Hewlett Packard) Tools were

installed on a PC built in 2011.

However, this behavior could not be reproduced on PCs from 2012 with

current versions of HP Tools and on PCs without HP Tools.

If you happen to have an older PC which shows the abovementioned

behavior, please uninstall the HP Tools.