The Unscrambler X v10.4 - Release Notes

Transcription

The Unscrambler® X v10.4 - Release Notes
The Unscrambler® X v10.4
Release Notes
CAMO SOFTWARE AS
Oslo Science Park
Gaustadalléen 21
N-0349 Oslo - NORWAY
Tel: (47) 223 963 00
Fax: (47) 223 963 22
E-mail : [email protected] | www.camo.com
1
Copyright
All intellectual property rights in this work belong to CAMO Software AS. The information contained in this
work must not be reproduced or distributed to others in any form or by any means, electronic or
mechanical, for any purpose, without the express written permission of CAMO Software AS.
Copyright © 2016 CAMO Software AS. All Rights Reserved
All other trademarks and copyrights mentioned in the document are acknowledged and belong to their
respective owners.
Disclaimer
This document has been reviewed and quality assured for accuracy of content. Succeeding versions of this
document are subject to change without notice and will reflect changes made to subsequent software
version.
Last Updated: 2016-02-23
2
Contents
Scope ............................................................................................................................................... 4
Introduction ..................................................................................................................................... 4
System Requirements...................................................................................................................... 5
Obtaining the Software ................................................................................................................... 6
Installation Instructions ................................................................................................................... 7
Uninstallation Instructions ............................................................................................................ 11
Changes In v10.4............................................................................................................................ 14
Design of Experiments (DOE) .................................................................................................... 14
New Methods ............................................................................................................................ 14
Import ....................................................................................................................................... 14
Changes to PCA, PCR and PLSR Methods .................................................................................. 15
Plotting ...................................................................................................................................... 15
General ...................................................................................................................................... 15
Known Issues ................................................................................................................................. 17
3
Scope
This document contains installation and activation instructions for The Unscrambler® X v10.4
and Design-Expert® software version 10 (embedded). Main changes and known issues are listed.
Introduction
The Unscrambler® X v10.3 and earlier versions had their own Design of Experiments (DOE)
module, including features for setting up and analyzing experimental designs. Recently CAMO
Software AS went into a partnership with Stat-Ease, Inc., provider of the Design-Expert®
software. In The Unscrambler® X v10.4 the previous DOE module has been removed and
replaced with a link to Design-Expert® software version 10 (DX10), enabling Unscrambler® X
users access to the full range of powerful features within DX10. DX version 9 is also supported,
but version 10 is recommended.
The initial bundling of the two software products is basic. An instance of DX10 will open every
time the user attempts to create a design from within The Unscrambler® X. The design itself is
created in DX10 and can be analyzed there, and the saved design file can also be imported back
into The Unscrambler® X for multivariate analysis. An imported design in The Unscrambler® X
can also be modified or extended, in which case the current design will be loaded directly into
DX10.
An even closer integration of the two programs is planned for the future. For instance methods
for multivariate optimization are planned in The Unscrambler® X to fully benefit from applying
multivariate methods on designed data.
In addition several changes and improvements have been included as described in the section
Changes In v10.4. All of the changes previously included in The Unscrambler® X Service Pack
2014 for v10.3 have been included also in v10.4.
These release notes apply to all products of The Unscrambler® X listed below:
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The Unscrambler X v10.4, 32-bit
The Unscrambler X v10.4, 64-bit
The Unscrambler X v10.4, Client 32-bit*
The Unscrambler X v10.4, Client 64-bit*
The Unscrambler X v10.4, 32-bit Japanese version
The Unscrambler X v10.4, 64-bit Japanese version
The Unscrambler X v10.4, Client 32-bit Japanese version*
The Unscrambler X v10.4, Client 64-bit Japanese version*
* The release notes and known issues for Client versions are given here, but below installation
instructions are specific to Standalone versions. Please see separate installation manual for
Server and Client installations.
4
System Requirements
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Windows XP SP2 or SP3 (32/64-bit), Windows Vista (32/64-bit), Windows 7 (32/64-bit),
Windows 8/8.1 (32/64-bit), Windows 10 (32/64-bit), Windows 2003 (32/64-bit),
Windows 2008 (32/64-bit), Windows 2008 R2, Windows 2012 or Windows 2012 R2.
Any 1 Ghz or faster Intel or AMD processor.
A minimum of 2 GB RAM is recommended. The amount of available system memory will
limit the maximum size of the data matrices (maximum size will vary depending on the
type of calculations).
A minimum of 1 GB of free hard disk space.
.NET Framework 4.0 or 4.5.
Internet Explorer 7 or higher.
5
Obtaining the Software
All products are available on CAMO's Support and Maintenance portal. For any questions, please
contact your local CAMO office.
The most recent version of Design-Expert® software version 10 can also be downloaded directly
from the following links:
32-bit version: http://www.statease.com/productattachments/index/download?id=283
64-bit version: http://www.statease.com/productattachments/index/download?id=284
Note: The 32-bit version of Design-Expert® will install only on 32-bit systems, and the 64-bit
version will install only on 64-bit systems.
While it is strictly possible to install 32-bit Unscrambler® X on a 64-bit system, it is
recommended for performance reasons to install the 32-bit version on 32-bit systems and the
64-bit version on 64-bit systems. Most systems today are 64-bit.
6
Installation Instructions
Note: Make sure that Design-Expert® software version 9 or 10 (DX9 or DX10) is installed on your
computer. Without this it will not be possible to perform Design of Experiments.
Both The Unscrambler® X and Design-Expert® have to be installed separately; however, the
order of installation is not important. For installation of DX10, use one of the download links
provided above (recommended) or use the installation file in the archive file provided by CAMO
Software (called dx10-setup-x86.msi for 32-bit version or dx10-setup-x64.msi for 64-bit
version).
For installation of The Unscrambler® X v10.4, unzip the content of the bundle and run
TheUnscramblerX.msi.
There is another installation file setup.exe that may alternatively be used to install The
Unscrambler® X v10.4. If you are logged in without administrator privileges you should use this
file and you will be asked for administrator credentials.
Note: On Windows Vista and later versions of Windows, and depending on Windows security
settings, a User Access Control dialog may appear asking for confirmation that you want to
install the program. Accept these requests to continue.
Follow the on-screen instructions to install the product.
Acceptance of the License Agreement is required in order to proceed with the installation:
7
Accept the license agreement and then click Next. The compliance settings window will be
shown:
In ‘Compliance mode’ there will be restrictions on what you can do in the software: Windows
authentication will be enforced on login, and the audit trail cannot be deleted. This is important
for companies that have to comply with 21 CFR Part 11 regulations about electronic signatures
and traceability.
For compliance mode installation, the ‘Hide Login’ option is available, in which case the
credentials from the current Windows session will always be used when starting The
Unscrambler® X.
Note: The preferred option for most users is to install in non-compliant mode. Then do not
check the box.
Click Next and set the destination folder in the window that follows:
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The default folder is OK for most users.
Click Next to confirm the installation path. The next screen will be shown:
9
This is the last chance to change any installation settings. Press Back if you want to do any
change before installation starts.
Click Install to proceed with the installation. The installation progress will be shown. When
completed, a confirmation is given:
Click Finish to close the dialog.
Now you can start The Unscrambler® X from the Windows Start menu or the added shortcut on
the desktop.
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Uninstallation Instructions
The Unscrambler® X can be uninstalled using the regular Windows Control Panel feature for
uninstalling programs, called ‘Add or remove programs’, ‘Programs and Features’, or similar,
depending on Windows version.
Design-Expert® software must be uninstalled separately.
Note for Windows 10 users: You must uninstall using ‘Programs and features’ from the Control
Panel.
11
Activation
First time The Unscrambler® X is opened, an activation window will open as shown below. Click
the Obtain button to receive an email with activation details. Alternatively, contact your local
CAMO office and provide the Machine ID as given in the dialog.
You will receive both an Activation Key for The Unscrambler® X and a Serial Number for DesignExpert® software to be filled in their respective fields. The dialog below will be shown if either
Design-Expert® version 9 or 10 (DX9 or DX10) has been installed but not activated:
If DX9 or DX10 cannot be found on the system, a notification will be given and The
Unscrambler® X can be activated separately. In this case, make sure you install and activate
Design-Expert® later, using Design-Expert® software’s own activation tool.
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If DX9 or DX10 is installed and already activated, a notification will be given and The
Unscrambler® X can be activated separately. The Design-Expert® serial number received from
CAMO can optionally be applied later using the ‘Modify License’ function under ‘Help’ menu
from within Design-Expert® software.
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Changes In v10.4
The following briefly describes the new features in version 10.4. Some of these changes were
previously included in The Unscrambler® X Service Pack 2014 for v10.3.
Design of Experiments (DOE)

The entire DOE module has been removed and replaced with direct links to DesignExpert® software version 10 from Stat-Ease, Inc. (http://www.statease.com). This world
leading software for DOE provides a whole range of new design and analysis tools.
Designs created in previous versions of The Unscrambler® X can be loaded as regular
data tables in v10.4; however, the designs would have to be recreated in order to utilize
the new DOE tools.
New Methods
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‘Statistical Process Control’ (SPC) has been implemented for univariate monitoring of
e.g. manufacturing processes.
‘Moving Block Methods’ provides simple charts for univariate or multivariate trending of
process data.
‘Piecewise Direct Standardization’ has been included to enable calibration transfer.
‘Sample Alignment’ has been developed to merge two or more data tables based on
sample time stamps or category levels.
The ‘Reduce (Average)’ transformation has been modified to allow group averages
based on sample indexes, and to handle non-numeric data.
‘Bias and Slope Correction’ is available for regression models.
A ‘Split Text’ function has been added that allows splitting of sample names or text
columns based on a text separator or character positions. This is available from the Edit
menu.
Option to augment Kennard-Stone sample selection to achieve more uniform
distributions of response values has been added.
The ‘Matrix Calculator’ function has been modified, including a new Category Reshape
function.
Import
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Added ‘Design-Expert’ import for loading design tables from Stat-Ease Design-Expert®
software version 9 or 10.
Added ‘Perten-DX’ import for loading data files in JCAMP-DX format created by Perten
instruments.
Added ‘Guided Wave NIRO JSON’ import for loading data files in JSON format created by
the NIR-O™ Process Analyzer spectrometer by Guided Wave.
Automatic tagging of spectral data is performed for some import functions.
The ‘Unscrambler’ import (for import of pre-X Unscrambler models) has been modified
to support also test set and category validated models.
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
The ‘GRAMS’ import has been updated with v9.2 GRAMS components and the preview
dialog performance has been improved.
Changes to PCA, PCR and PLSR Methods
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The NIPALS algorithm used in PCA, PCR, PLSR and OSC has been modified for faster
convergence. Max. iterations can be set by user and convergence statistics are reported.
New dialogs for PCA, PCR and PLSR for improved navigation.
The previous ‘Warning limits’ and ‘Set Alarms’ functionalities in PCA, PCR and PLSR are
replaced by optional ‘Outlier limits’ used to detect suspect data points in both
calibration and prediction models.
Option for calculating exact Q-residual limits in PCA, PCR and PLSR has been included.
Option for allowing missing values in prediction has been added for PCR and PLSR.
When unchecked, prediction results will usually be missing when prediction data are
missing. Prediction results will be returned only if the variables in question do not
influence the model.
Change of PCA, PCR and PLSR model structure to include category variables from raw
data tables. This can be used for sample grouping and for recalculate when a category
variable has been used to define cross-validation segments.
In PCA, PCR and PLSR, the column header for all variables included in the original, nonpreprocessed input data matrix is saved with the model. This is useful for mapping
variables with instrument output in online applications.
Option for ‘Recalculate—Without Marked—Test Set Samples’ has been added.
Option for ‘Frozen calibration samples’ has been added to cross-validation.
Rank testing included for PCA, PCR and PLSR. If rank of data are exhausted (to single
precision), the number of components will be reduced accordingly. In some cases this
can happen e.g. if model is created on data with predominantly additive effects in the
first component. In this case most spectral transforms can be used to remove the
additive effects and more components can then be found.
The F-Residual Limit has changed compared to previous versions. It is now calculated
based on calibration residuals rather than validation residuals. It follows that current
limits are more conservative and old version models should therefore be recalculated in
order to update the limits.
Plotting
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A new, simple to use sample grouping dialog with more options has been added.
Remember previous view in an open project. When clicking a model node in the project
navigator, the previous view is loaded rather than redrawing the defaults.
A range of new plots added to full prediction models, including Contribution plots.
Copy with headers allowed from numeric views of plots.
General
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‘Spectra’ columnsets are selected by default in some spectra-oriented transforms.
Dialogs for keep-out info have been modified with expand and collapse options.
15
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Row and Column header names are required to be present and unique. If not, they will
automatically be modified accordingly.
An option to disable the ‘View Plots?’ dialog box when opening a project or performing
modeling has been added under ‘Tools—Options’.
When duplicating (entire) matrices, pretreatment metadata are retained such autopretreatment options can be available for prediction at later stage. Also row and column
ranges are retained in the duplicated matrices.
‘ASCII-MOD’ export was obsolete and it has been removed. (For some time it will be
made available as a separate plugin for those who still use it.)
The recalculate option has been restricted for Prediction models so that it is no longer
allowed to change calibration model in the recalculate dialog. The matrix ‘X Original’ has
been removed from prediction model node as a consequence.
General enhancements and bugfixes.
16
Known Issues
ID
193: Dialog control
issues using
magnification on
Windows XP
system or
Windows XP style
scaling.
644: Freeze during
Copy/Copy All.
645: Relative
indexes during
prediction.
731: Fractions of
seconds not
supported when
changing
timestamp or
duplicating matrix.
Description
If on a Windows XP computer, or if the screen
settings option ‘Use Windows XP style scaling’
is checked, screen magnification (DPI) settings
should be set to 100%. Larger magnifications
will cause dialog controls and text to be
overlapping or hidden.
Workaround
Switch to Windows 7 or
later and avoid XP
settings in order to use
higher screen
magnification.
When very many data points (e.g. 1-100
million, depending on computer specs) are
plotted, application may freeze when using
the right-click Copy or Copy All functions.
When auto-pretreatments are applied during
prediction, Unscrambler will attempt to map
the variables using relative indexes. The
following number of variables in prediction
data are allowed:
- Same number as number of original
pretreatment variables.
- Same number as the difference
between max and min pretreatment
index.
- Same number or more than max
pretreatment index.
If this happens, the
keyboard combination
ALT+PRINTSCREEN can
be used instead.
To be on the safe side,
you can let the matrix
with prediction data
have the same column
dimension as the
pretreatment matrix
(i.e. column 1 is same in
both matrices,
irrespective of actual
input range).
While this logic will handle many scenarios, it
is still possible to make mistakes. For instance
if same number or more than the required
number of variables are specified during
prediction, then pretreatment range relative
to the first column will be assumed. If this is
not the case, prediction will be allowed but
results will be wrong.
With date-time format it is possible to display
fractions of seconds using for instance the
encoding yyyy-MM-dd HH:mm:ss:fff, where fff
is the fraction. While this works for imported
data, changing the timestamp will result in
fractions being set to 000. The same will
happen if a matrix is duplicated.
None.
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1375: Toggle issues
with marking in
numerical view of
plots.
There is an issue in Numerical view of plots
with Cal/Val or X/Y toggles that can both be
toggled on at the same time. This affects
Tasks—Analyze—PCA/PCR/PLSR:
Do not toggle off Cal or
X in these cases. This
issue does not exist in
Graphical view.
-
1742: Unique
headers using
models from
previous versions.
2220: Import of
some formats in
64-bit version.
2236: Deprecated
Outlier Warnings
and Outlier List
nodes.
For test set validated models, if both
Cal and Val samples are marked, then
Cal button is toggled off and on again,
Cal marking will be lost.
- If both X and Y loadings are marked,
then X button is toggled off and on
again, X variable marking will be lost.
When opening or importing models created in
an earlier version of The Unscrambler, any
non-unique or missing row or column-headers
will be updated automatically and with a
warning.
Because we use 32-bit components for some
import formats, there are some minor issues
with Unscrambler (v9.8 and earlier), GRAMS,
Varian and PerkinElmer import in 64-bit
Unscrambler X:
- Previous import path not
remembered in dialog.
- Some toolbar alerts are not given.
- Some warning dialogs including the
unique header warning not given.
- Quick access to help menu using F1 or
?-button not working.
Because the outlier detection and reporting
has undergone changes since previous
version, the Outlier Warnings and Outlier List
nodes have become obsolete. Whenever a
model containing these nodes are opened or
imported, these nodes will be deleted from
the models with a warning.
The right-click function
‘Split Text Variable’ and
separate by ‘#’ can be
used to create new
columns with original
sample name and
replicate numbers if
required.
None.
Models should be
recalculated to benefit
from the new outlier
detection and reporting
functionality.
If it is important to retain these models as
they are for future reference, care must be
taken not to overwrite the old project files
with the current version.
18
2465: Windows 10
issues.
2466: Wrong
metadata in v10.1
and earlier models.
2517: Restricted
sample grouping of
test set samples.
2569: Marking
with rectangle on
bar plot.
2603: Marking in
numerical view
and recalculating
2843: Recalculate
test set models.
-
Some user interface elements may not be
displayed correctly if some custom
Windows ClearType display settings are
set
- Rendering of plot windows looks incorrect
during resizing of plots.
There were cases of incorrect metadata given
in models such as PLSR or SIMCA created in
v10.1 or earlier. When opened in v10.4, this
may result in issues such as wrong tooltip
indices or missing plots. Some caution is
therefore required when using old models.
In test set validated PCA, PCR and PLSR
models, sample grouping of validation
samples is restricted to 2D scatter plots (such
as Scores or Predicted vs. Reference), and only
if:
- Model input and test data are from
same data matrix.
- Model input and test data are not
overlapping.
- External Variable option is used for
sample grouping.
Marking with rectangle is not working in
sample grouped bar plots.
There is an issue for all methods with
recalculate options that sample marking in
Numerical view of plots is not directly
recognized during recalculate.
There is an issue for test set validated models
that if all X or Y variables are marked in e.g. a
loadings plot, when using ‘Recalculate –
Without marked – Samples’, the marked
variables will be attempted kept out from the
test matrices.
Do not apply ClearType
display settings in
Windows 10.
If a model is
recalculated in v10.4,
most of these issues will
be resolved. If not, the
model should be recreated from scratch.
None.
Mark one by one or
uncheck sample
grouping before
marking.
If marking in numerical
view, switch back to
graphical view before
recalculating.
The user will not be
allowed to proceed with
all variables kept out
from the test matrixes.
The variables can then
be manually deleted
from the keep-out boxes
using the Define button.
19

The Unscrambler X v10.4 - Release Notes

Transcription

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