SensoLogic. The SL Product Family. A comprehensive software line for the daily practice of chemometric spectroscopy.

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1 The SL Product Family A comprehensive software line for the daily practice of chemometric spectroscopy

2 Intelligent Spectroscopy... Spectroscopy with chemometric data evaluation has been introduced with the Near Infrared Spectroscopy (NIRS) about 50 years ago. Today it is a mature technology which can replace conventional, mainly chemical analytical methods by much easier measurements with optical instruments. This becomes possible by modelling the relation between spectra and analytical results with proven mathematical/statistical methods. Chemometric spectroscopy offers a non-destructive, clean and rapid determination of sample properties. In other words: when used in day-to-day routine analysis it helps to save time, resources and - above all - costs....with SL-Software Products The combination of the various carefully balanced SL modules with a standardized project database structure meets the requirements for many areas of applications. SL Modules are used for tasks as different as: - analyzing crop samples in agriculture, - characterizing meat products in food production, - determining parameters like the acid value of substances in the chemical industry, - controlling octane numbers and other quality properties of gasoline in petrochemical refineries, - identity and conformity testing through all stages - incoming material inspection, intermediate goods, and finished products. The acquisition of spectra and reference analysis values, the subsequent development of individual calibration models and complete applications, and finally their employment in routine analysis - the entire workflow is supported in a practice oriented way. The software configuration can be adapted to the different requirements of each working environment and remains almost independent of the brand and type of instrument used. Well-thought-out modularity and configuration settings make the SL Product Family well suited for customizing and application-specific adjustment - wherever special requirements must be met but the development of individual software solutions is not economically justified. 2/15 SL Product Family 26 May 2016

3 The following SL-Modules are available: SL Data Manager Efficient tools for CPF databases For easy administration of CPF databases, e.g. to prepare a working series for model development, or to import and export data from/to other formats (details on page 4). SL Calibration Wizard Enhanced Productivity in Calibration Development For very fast and easy creation of quantitative methods and step-by-step operator guidance (details on page 6). SL Predictor Spectra Acquisition & Prediction For versatile routine application, at-line or in the laboratory, to perform spectroscopic data acquisition and evaluation with qualitative or quantitative models (details on page 9). SL Utilities Data Conversion & Special Handling Tools A collection of helpful tools for the preparation of model development, data management and conversion (see details on page 11). SL Calibration Workshop Calibration Development & Data Management For development and validation of spectroscopic analysis methods to determine quantitative and qualitative sample properties and for the database management of your projects (details on page 13). SL Application Development Kit Function Libraries for other Software To access finished analytical methods and other content of SL project database files from software programs of third party suppliers or end users (details on page 14). In addition we offer the following Services and Products: SL Calibration Development Ranging from the development of a single calibration to long-term support for particular analytical methods (details on page 14). SL Training For groups or companies as described in detail on page 14. SL Calibration Lock For protection of licensed or proprietary calibration models in SL database files (details on page 15). SL Embedded Predictor Spectrometer Upgrade to a Multicomponent Analyzer System (details on page 15). SL Calibration Network for spectroscopic analysis Dedicated Performance Features are described in detail on page 15. SL Product Family - 26 May /15

4 SL Data Manager 1.1 Efficient tools for CPF databases Includes: Software SL Data Manager Language: English 1 CD-ROM 1 Software Manual (English) System requirements: MS Windows XP/Vista/7/8 32 bit / 64 bit This new member of the SL product family provides a versatile user interface for the administration of CPF databases. The user navigates through a tree view of database entries e.g. to prepare a working series for model development with SL Calibration Wizard, to configure an application for routine analysis with SL Predictor, or to import and export data. Main functions of SL Data Manager 1. Viewing and accessing multiple CPF database files in parallel Fig. 5: User friendly operation: 1) Main menu 2) Tree view 3) Info pane 4) Context menu 2. Managing samples, spectra and property data: Creation of a new series Selection of spectra in a series supported by filter options Assigning spectra to other selected series Merging several series into one Viewing selected spectra in the series graphics Removing spectra from a series 4/15 SL Product Family 26 May 2016

5 Fig. 6: Series Graphics of selected spectra using the point capture function for more sample details 3. Data import to the CPF database: Importing sample property data from Excel Importing spectra series from Excel or JCAMP-DX 4. Data export: Exporting spectra series and sample properties to Excel Exporting spectra series to XML format 5. Managing calibrations, methods and applications: Editing calibrations and methods Calibration export to XML Creation of new applications Adding / Removing methods in applications SL Product Family - 26 May /15

6 SL Calibration Wizard 3.0 Rapid and easy modelling for quantitative analysis, with step-by-step guidance and extensive capability of automation Includes: Software SL Calibration Wizard Language: English 1 CD-ROM 1 Software Manual (English) PC System-Requirements: MS Windows XP/Vista/7/8 32 bit / 64 bit Microsoft.net Framework Version 3.5 will be required Intel or AMD processor (>2 GHz recommended) Min. 2 GB RAM, 50 MB free memory For very fast and easy creation of quantitative calibrations, methods and applications. With step-by-step operator guidance, parallel processing of up to 50 calibration models, and scalable automation capability, this package is the ideal tool for both beginners and experienced users. What's New in SL Calibration Wizard 3.0? Interactive Scores plot and Loadings graph To evaluate your calibration and prediction results in detail, stages 6 and 9 now offer an interactive 2D/3D Scores plot and a Loadings graph for every factor of the calculated model. The Scores plot switches from 2D to 3D automatically as soon as you select a third factor to display. You can zoom in and rotate the 3D Scores plot to examine the data distribution characteristics in detail. The spectra and sample subsets generated for the model are displayed in different colors and can be switched on and off separately, e.g. calibration and test series, unused spectra, and identified and deselected outliers. Improved charts and graphics Charts and graphics in all stages have been improved for better handling and enhanced functionality. For example, you can zoom into a spectra graph, identify and examine spectra with the Point Capture function, or highlight a sample in the table in stage 2 by clicking in the graph. The abscissa and ordinate units you set in a spectra graph are now remembered and applied automatically to the other spectra graphs. And the Actual/Predicted plot in stage 6 now also shows residuals at a click of the mouse. Show or hide series In the list of series in the CPF file in stage 1, you can now show or hide the calibration and test series from previous calibrations and use them again if you wish. Your preferred default setting for this function can be defined in the user settings. Additional transformations & new function Multiply with transformations The well-recognized transformations Multiplicative Scatter Correction and Savitzky- Golay have been added to the list of available transformations in stage 3. To calculate variations of the model with only one action, the new Multiply function now allows you to create copies of a model for all available transformations. Apply edited wavelength ranges To improve handling of multiple models in stage 4, you can now apply edited wavelength ranges to all models or to selected models (PLS or MLR). 6/15 SL Product Family 26 May 2016

7 Spectrum of correlation coefficients The Edit wavelengths window in stage 4 and the b vector graph in stage 6 now show the spectrum of correlation coefficients for the calibration model, together with the mean spectrum, the standard deviation spectrum, and b values (in stage 6). Save the final calibration series and the mean spectrum After deselecting outliers in the calibration set in stage 6, you can save the final calibration series and the mean spectrum in the CPF file for later use. Redesigned user interface In stages 6 and 9, we have redesigned the user interface to improve handling and to give you faster access to the most important evaluation tools. Tooltips for key figures in the results tables The key figures and parameters in the model results tables in stages 6, 9 and 10 are now explained with tooltip hints. All NIR key figures are provided as proposed by Dardenne, Pierre; NIR news, 21 (1), 2010, Workflow of SL Calibration Wizard with ten stages each step individually configurable for automated processing Stage 1: Stage 2: Stage 3: Select series and properties Selection of the working series and the sample properties to be modeled Edit calibration- and testset Creation of test and calibration data sets supported by setting of property limits Select transformations Selection of the best suited transformation from available transformation batches depending on variance and covariance analytical considerations Fig. 1: Display of transformations and related spectra plots in stage 3 of SL Calibration Wizard SL Product Family - 26 May /15

8 Stage 4: Configure calibrations Multivariate modelling with PLS-Regression and MLR Combination Search including Significance test for comparison of alternative models for providing the better fitted calibration model Fig. 2: Configuration of PLS- and MLR calibrations in stage 4 of SL Calibration Wizard Stage 5: Stage 6: Stage 7: Stage 8: Stage 9: Calibration calculation Calibration results Display of all calibration results Configure prediction Configuration of prediction tests Prediction calculation Prediction results Display of prediction results with estimated measurement uncertainty and significance tests for Bias & Skew Fig. 3: Display of prediction results in stage 9 of SL Calibration Wizard Stage 10: Summary: Validation Execution of validation of selected model(s) Summary of all the results for the model(s) 8/15 SL Product Family 26 May 2016

9 SL Predictor 2.0 Adaptable spectroscopy workbench for the daily routine analysis in lab or production Includes: Software SL Predictor Languages: English, German 1 CD-ROM 1 Software Manual (English, German) PC System-Requirements: MS Windows XP/Vista/7/8 32 bit / 64 bit Intel or AMD processor (>1 GHz recommended) Min. 1 GB RAM, 1 GB free disk space The SL Predictor provides a consistent user interface for spectra acquisition with instruments of different manufacturers and for evaluation with chemometric models developed with SL Calibration Workshop or SL Calibration Wizard. With only a few inputs, the program is configured for the preferred data storage and output of results as well as for minimal operator interaction during the series of measurements for the sample batch. In order to ensure problem-free operation with all SL products for our customers, we cooperate closely with the manufacturers of spectrometers who agree to our use of their original instrument drivers and/or who use the SL Application Development Kit in their software. Features of the SL Predictor 2.0 Configuration of the Work Station - Spectrometers of the following different manufacturers are integrated by using their original drivers, e.g.: - Bruker - Hamamatsu - HiperScan - J&M TIDAS - m.u.t TRISTAN - PharmaTest - Polytec PSS - Sentronic getamo - Zeiss CORONA - For each instrument type the appropriate parameters are individually adjustable for spectra measurement and sample presentation options (e.g. rotating cups). - The output formats for the measurement results via monitor, printer or file formats can be combined in a modular manner. New module options provide extended possibilities for the measuring mode and output of measurement results: - CSV Module and customized CSV Module output - ready for configuration according to customer requirements - Online Module - for configuring and running online measurements in batch mode - Module Predict from file - for evaluating spectra by monitoring and reading the most recent SPC output files of spectrometers with no SL Predictor driver interface SL Product Family - 26 May /15

10 Main Screen in Measuring Mode The user gets a clearly structured information including the current sample spectrum and - depending on the chosen application - the qualitative or quantitative analytical results. A new formula editor/parser can be used to calculate additional properties based on predicted results and manually entered property values. If in qualitative analysis a sample is not positively identified, the program lists a ranking of the most similar species available in the library. When quantitative methods are used, the individual measurement uncertainty can be assigned to each result. SL Predictor now supports SL Calibration Lock (see details on page 15) for selective protection of calibrations with USB dongles. Parameterization of the Measurement Mode - Optional input of reference analysis values immediately with the spectra acquisition - Spectra recording with or without direct saving to the SL-database series - Spectra recording only or followed by qualitative or quantitative chemometric analysis - Several scan-options like e.g. averaging of repeated measurements and graphical display of single spectra - Optional input of a client s name as an attribute to each sample. Operational Safety Fig. 4: Various measurement settings are available for configuration in SL Predictor - User-administration with two access level (administrator and user) - User administration ability to configure common settings for all users or to permit individual settings for local users - Setting of two separate paths for CPF database files, one for the CPF file containing the models (for prediction), and the other for the CPF file used to store current measurements - Multilingual user interface (English and German) 10/15 SL Product Family 26 May 2016

11 SL Utilities 3.1 A set of additional tools for the preparation of model development, data management and conversion Includes: Software SL Utilities Language: German 1 CD-ROM 1 Software Manual (English) PC System-Requirements: MS Windows XP/Vista/7/8 32 bit / 64 bit Microsoft.net Framework Version 3.5 will be required Intel or AMD processor (>1 GHz recommended) Min. 100 MB free disk space The SL Utilities are a collection of tools supporting the use of SL Calibration Workshop, SL Calibration Wizard and SL Predictor. Some of them can also be used independently, e.g. for data conversion. Features of SL Utilities 3.1 Database Viewer Quick overview of the contents of the CPF project file with explorer-like structure; therefore helpful for sorting and archiving purposes: - Samples with reference data - Spectra, Series and Libraries - Transformations - Calibrations, Methods and Applications Wavelength Range Conversion Adaptation of spectra series to different data ranges, so that an existing, proven calibration model can be used in an instrument with differing wavelength ranges and/or increments Subset Selection Selection of a representative spectra set from a series by using a Gauss-Jordan-algorithm or by randomly generated distribution of spectra Fig. 7: Subset Selection by using the Gauss-Jordan- Algorithm in SL Utilities SL Product Family - 26 May /15

12 Various Import Functions Import of SPC files from the Grams software; Import of ISI ASCII files from the WinISI software; JCAMP import for transfer of JCAMP single files as well as JCAMP multifiles in one series into a selected CPF file Several Export Functions Export of spectra series out of a CPF project file in ISI ASCII or into one or more SPC singlefiles or multifiles Converting functions Conversion of JCAMP Singlefiles, CSV Singlefiles and JCM Multifiles into JCAMP multifile format ready for import by other SL tools, e.g. SL Calibration Workshop Off-line Prediction Use of a finished application on a series of spectra in CPF-databases for prediction Spectra Comparison & Filtering Creation of filter-models for diffuse reflectance in order to eliminate irregular spectra from a replicate series before calculating their averaged spectrum; setup of quality check for reference spectra Fig. 8: User friendly creation of filter model in SL Utilities Transfer between Databases Transfer of complete applications, individual methods, spectra transformations or complete spectra series including their sample data from one CPF database to another Bias & Skew Adjustment Adjustment of a quantitative calibration model to a selected series and related property values for elimination of systematic offsets or linear tilting of the predictions Fig. 9: Display of prediction results for Bias & Skew adjustment in SL Utilities 12/15 SL Product Family 26 May 2016

13 SL Calibration Workshop 2.10 Modelling for quantitative and qualitative analysis and database management Includes: Software SL Calibration Workshop Language: English 1 CD-ROM 1 Software Manual (English) PC System-Requirements: MS Windows 2000/XP/Vista (32bit)/7(32bit) Intel- or AMD-Processor (recommended >1 GHz) 5 GB RAM The SL Calibration Workshop offers a selection of proven multivariate techniques for spectroscopic analysis. Complete applications can be configured which are ready to use for the prediction of unknown samples by the SL Predictor or other measuring software with SL ADK. All spectra, reference analysis data and models are clearly arranged and managed within a single database file which is the common basis for all other SL modules as well. Functions of SL Calibration Workshop 2.10 Proven Multivariate Techniques Methods of quantitative factor analysis: - Principal Component Regression (PCR) - Partial Least Squares Regression (PLSR) Multiple Linear Regression (MLR) in wavelength space: - Step-up Search (step-up/step-back method) - Combination Search (complete permutation method) Methods of qualitative factor analysis with Principal Component Analysis (PCA): - Library Model (PCA discriminant analysis for groups) - Cluster Model (PCA discriminant analysis for individual spectra) File Import/Export - JCAMP (*.dx, *.jdx) - GRAMS Multifiles (*.spc) - Unscrambler (*.una, *.uns) - Sesame (*.spf) - Binary files IDAS (*.dat) Pre-treatment of Data, e. g.: - Absorbance - Moving average (Smoothing) - First Derivative (two versions) - Second Derivative (two versions) All algorithms can be combined in any order. Various Filter Tools Graphics Utilities SL Product Family - 26 May /15

14 SL Application Development Kit 2.4 Versatile function libraries for your own software Includes: Software SL Application Development Kit (ADK) Licence package depending on licence type PC System-Requirements: MS Windows 98/2000/NT/XP/Vista/7/8 The SL Application Development Kit consists of several function libraries (*.dll), which can be used to create a new integrated software application on the SL platform. Software engineers can get a developer license package which contains PDF documents in English for each library as well as a Visual Basic demo program. A corresponding runtime license for each target system can also be offered as a partial license if only quantitative or only qualitative methods are used by the application. Functions of SL Application Development Kit Quantitative prediction with MLR and factor regression models including their respective outlier-detection - Qualitative prediction with PCA library and cluster models - Direct write and read access to spectra series and other database entries - Special functions for the standardization of spectrometers - All transformation algorithms of SL Calibration Workshop and SL Calibration Wizard for pre-treatment of spectra - Additional functions for integration in Visual Basic and LabView applications SL Calibration Development Calibration development service and maintenance To our customers, we offer calibration services ranging from the development of a single calibration to long-term support for particular analytical methods, and to full-service calibration development and maintenance. For further details, please refer to our separate info material on Calibration Services and the product information SL Calibration Network. SL Training How to use SL Products for chemometric spectroscopy We offer training courses for groups or companies as an introduction to the most efficient use of SL Products and to the spectroscopic and chemometric principles on which they are based. Announcements of training courses are periodically published on our website. 14/15 SL Product Family 26 May 2016

15 SL Calibration Lock Protection of licensed or proprietary calibration models in SL database files (*.cpf) - Ideal solution for the distribution of commercial calibration packages or the secure management of proprietary calibration models in large organizations - Protection accomplished by programmable USB-dongles - Combination of protected calibrations with e. g. unprotected models in the same application using SL Predictor (or other programs with SL Application Development Kit). We offer the encoding of calibration models as a service on request. SL Embedded Predictor Spectrometer Upgrade to a Multicomponent Analyzer System - Pre-finished chemometrics assembly for process spectrometers or other embedded analyzing and sensor systems - Direct online evaluation of spectra by multivariate calibration models created with SL Calibration Workshop or SL Calibration Wizard - With the well-documented command interface, implementing the SL Embedded Predictor becomes an easy task for the technical staff of every spectrometer supplier. On request, we offer the software integration as a service performed by our own experienced software engineers. SL Calibration Network Calibration network for spectroscopic analytics - Data transfer via LAN or Internet - User and access administration - Transmission of spectra and reference data - Transmission of calibration models - Scalable for different networks - Integration of instruments and software from different manufacturers On request we are pleased to suggest a special solution for your organization. SL Price List To obtain our current price list for the modules of the SL Software Products and Services, please send your request to info@sensologic.com (subject: SL price list). SL Contact SensoLogic GmbH Phone: +49 (0)40/ Hummelsbütteler Steindamm 78A Fax: +49 (0)40/ Norderstedt info@sensologic.de Web: SL Product Family - 26 May /15