FT-IR Spectroscopy

P R O D U C T N O T E

Key Benefits

• Create complete IR and NIR workflows including quantitative, classification and adulterant screening techniques

• Simple, guided workflow setup process requiring no programming knowledge enables rapid setup, even by non-specialists

• Rapid deployment of methods for tablet PC1 and touchscreen systems for simple, intuitive operation at the point of sample

• Powerful model development software included with calibration diagnostics, troubleshooting and validation tools to fast-track model optimization

• Connectivity for enhanced results visualization and collaboration using TIBCO Spotfire® to provide deeper insights into product quality measurements and processes

Introduction

Running IR and NIR analyses with standard procedures helps with

regulatory compliance, lowers operator error rates and improves consistency of results. The Spectrum Workflow Developer™ software uses the acclaimed Spectrum Touch interface to provide a powerful tool for faster, simpler and complete workflow development. The result is optimized workflows and shorter timelines for implementation and transfer of IR and NIR methods. It’s known that for best results with IR and NIR materials testing methods, product reference libraries and calibration models may need to be specific, that is built using samples from the supplier or plant in question, and this can add time and cost to development. Workflow Developer accelerates this process by providing simple, intuitive workflow definition together with calibration model development in one package.

Spectrum Workflow Developer Software

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With the Workflow Developer software you can:

�•��Combine�qualitative�and/or�quantitative�spectral�analysis�with�special adulteration screen algorithms in simple-to-follow, unified methods and control the route through the workflow on the basis of intermediate results.

•��Setup�reference�libraries�of�in-specification�materials�and�quantitative calibration models with in-built troubleshooting and diagnostics functions for faster, easier method optimization.

•��Define�the�touchscreen�interface�appearance�and�customise� user instructions, control buttons, with graphical guidance at each step of the workflow to suit local requirements.

•��Include�complete�workflow�testing�and�validation�before�deployment using the built-in workflow transfer tools.

The result is shorter timelines and lower development costs for IR and NIR methods.

Create, Develop and Distribute IR Workflows. No Programming Skills Required!

The smart design of Workflow Developer enables even occasional users to create full-featured IR and NIR scanning and analysis routines quickly and easily. The logical steps and simple software layout guide you through the process of workflow development so you can concentrate on getting the best results - rather than understanding specialized programming logic (Figure 1).

First, the overall type of analysis is defined – whether it is ID verification, quantitative component determination or maybe a targeted screen for a suspected adulterant in the sample – or even some combination of these – the Workflow Developer provides a skeleton workflow for you to easily adjust and build out to suit local requirements. With starter templates and smart parameter selection for instrument and accessory configurations, and sample-specific spectral pre-processing steps, you do not need to spend time creating and developing workflows from scratch. Workflow Developer minimizes possible build errors and cuts method development time. For example, you could create a workflow which first identifies the sample from a list of possible

products or ingredients handled by your warehouse. On the basis of the sample identified, the workflow can run a quantitative assay designed for that product together with a targeted screen for known threats for that particular ingredient – all without any programming required. It’s as simple as that!

Customize Workflow Screens for Easy, Efficient Operation

The acclaimed Spectrum Touch interface is ergonomically designed from the ground up for simple, natural more intuitive operation than using the traditional point-and-click software. Clear customizable instructions and control buttons, minimal decision

points and live interactive graphics let you develop and deploy your own customized standard operating procedures (SOPs). At every step of the analysis you can minimize the likelihood of operator error and reduce costs of unnecessary out-of-specification investigations by defining any relevant special instructions for that step in local languages with descriptive photos and illustrations as required (Figure 2). Workflow Developer also highlights particular areas of the protocol where operator errors are more likely and provides special instruction templates such as at the points of collecting background spectra, and where samples are removed and sample accessory cleaning is required. Even video instructions can be incorporated into Touch screens using special Custom Prompt screens – helping you get the procedure right first time, and performed consistently by all operators.

Where multiple samples are likely to be run in busy laboratories or at the warehouse, the unique Touch Sample Table template allows a simple, rapid setup for multiple sample data collection and analysis, enabling you to quickly specify default naming and saving conventions for multiple collected spectra to help speed operation efficiency.

With Spectrum Touch screens controlling the workflow execution, you simply touch, tap and swipe through operating methods faster and more easily than with traditional mouse-driven programs. And you won’t need to employ an experienced spectroscopist to run the analysis at the point of measurement,

Figure 1. Create, develop and optimize workflows

Figure 2. Customize instructions, control buttons, add media files to simplify operation

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lowering running costs.

Controlling Data Collection

Defining spectrometer operating parameters and ensuring the instrument condition is fit for purpose is a key step for successful analysis. Workflow Developer allows instrument setups to be defined or imported (Figure 3), together with a range of customizable Ready Checks where individual tests such as instrument noise, accessory cleanliness, control sample checks and others are run as a prerequisite to the sample data collection or on-demand. In addition, any special instrument options are specified here, such as AVI which standardizes instrument wavenumber and lineshape response using high resolution gas phase spectra, or advanced Automatic Water Vapour

suppression algorithms which may be applied automatically to improve robustness and transferability of methods. Defining and locking operation conditions at the methods development stage removes the need for operators to be concerned with setting the correct instrument parameters at run-time, saving time and improving consistency of results.

Workflow Developer delivers workflows which can also include real-time graphics including live spectral updates, touchscreen pan/zoom interaction in spectral displays and a unique live force display on the popular Universal ATR sampling device for reproducible solids sampling. This level of sophistication in workflows ensures the right level of software functionality whilst maintaining operational simplicity.

Rapid Data Analysis Configuration in Workflow Developer

Defining, testing and optimizing the spectral data analysis step is fully incorporated in Workflow Developer. The software layout is clear and designed for non-specialised operators (Figure 4). As well as the standard calibration and sample identification algorithms, the software incorporates a range of specially designed pre-processing features to handle common uncontrolled sampling variations to maximise robustness of methods.

Quantitative methods development utilities include a wide range of univariate and multivariate (e.g. principal components regression and partial least squares) algorithms. In addition to the calibration algorithms, a range of pre-processing options such as multiplicative scatter correction and standard normal variate steps enable single or multiple component quantitative

Figure 3. Predefine complete system setups and checking protocols

Figure 4. Setup qualitative, quantitative, adulterant screens

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methods to be refined and optimized.

Qualitative methods for sample identity confirmation include the industry leading Compare routine developed by PerkinElmer and SIMCA (Soft Independent Model by Class Analogy) – ideal for samples where there exists within-specification sample variability, such as with natural products or dietary ingredients.

A unique Adulterant Screening module in Workflow Developer is designed specifically for improved detection of suspected economic adulterants. This algorithm uses a multivariate analysis approach to handle within-sample variation and also target specified adulterants to provide more statistically relevant results than simple mixture search-based algorithms. The algorithm design provides much simpler methods development than using conventional quantitative methods for adulterant screening and is very easily modified and validated for new threat targets. Using the Adulterant Screen module helps you get ahead with adulterant screening by creating simpler, more sensitive and easily adaptable screening regimes to widen your screening capability.

With any of these methods, you can import spectral data previously collected to build the models, or scan the instrument directly from Workflow Developer to populate the calibration and validation data sets. Pre-defined calibrations can also be imported from PerkineElmer Quant or AssureID SIMCA methods. And of course, additional methods diagnostics are available, with built-in method parameter self-consistency checks along with a range of validation options to enable both testing and optimization before deployment in the final workflow.

Another highly useful feature within the data analysis setup is the ability to guide the workflow based on the initial or intermediate results. For example, an initial Qualitative Analysis step could be setup to identify a range of the most common products. However some of these products may have an additional specification for a property (e.g. moisture level), which would require a specific calibration model to be applied for that material only. Workflow Developer has a Conditional Actions module, which allows you define a protocol to automatically select the correct quantitative calibration to be applied for that material when identified. A Custom Prompt screen can also feed information back to the analyst on appropriate actions should results fall outside the normal range - reducing potential operator errors and speeding analysis. Various steps can be combined in this logical way without the need for any specialised programming. Workflow Developer makes more sophisticated application development achievable even for non-specialists.

Troubleshoot, Test, Deploy: Facilitating Method Optimization and Transfer

You can gain confidence of how workflows will perform with real-world samples using the extensive facilities for reviewing, troubleshooting and testing workflows prior to deployment. For instance, with multivariate quantitative and ID models, extensive

Review tools enable examination of the model performance, both with calibration samples and samples nominated as test samples (Figure 5). The Troubleshoot function pinpoints and ranks potential problems with the workflow, while Validation options within the data analysis steps allow setting up various test scenarios including independent samples. Next, the Test Application function allows you to dry-run the workflow before deployment.

Finally when testing is complete a single press Deploy Application function assembles all the relevant parts of the workflow including calibrations, templates and reference spectra, and exports them to a chosen location for running. The completed workflow can be deployed as a separate application which runs from the Touch Runner module installed on the local PC or network server, or can be transferred to another system. You can add multiple licenses for installing multiple instances of the Touch Runner runner module across your organization. This module allows full, customizable login/password setup and access control if required.

Results Output with More Insights...

The Results module in Workflow Developer is highly customizable to allow a range of on-screen display formats together with a number of automatic export options for storage and archiving raw spectra, derived results and associated instrument test results. Instrument spectral data can be automatically exported in binary or ASCII format, while multiple test results and calculated properties exported via tables in CSV or XLS(X) format. The results format is directly compatible with the optional TIBCO Spotfire® results visualization software

Figure 5. Troubleshoot, test and refine before method deployment

Figure 6. Create customized results dashboards with Spotfire visualization software

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(Figure 6), providing almost unlimited flexibility for creating more comprehensive results dashboards - thanks to the powerful data filtering and display options within Spotfire. This extended, flexible visualization tool helps gain deeper insights into results trends and groupings, whilst helping to anticipate future problems and lower risk. For example, individual component concentration trends can be displayed instantly and tested for cross-correlations, while property vs categorical relationships can be explored to relate sample measurement results with supplier metadata and more.

Creation of custom interactive results dashboards is fast and intuitive with Spotfire software and an extensive suite of online tutorials and learning resources are available to enable faster learning and utilization.

...and Collaborate with your Touch Results Insights

TIBCO Spotfire software makes it incredibly easy for you to share your workflow results dashboards in seconds if needed. With optional Enterprise versions you can even upload the dashboard to the cloud, where it is securely stored for either private use, for nominated colleagues or more widespread use. The results are displayed exactly as you see them by your colleagues. Sharing results in this way via the cloud with Spotfire is more effective than distributing results spread sheets or reports via email. You maintain control of the data your colleagues are visualizing and they can initially see the data as you see it – then drill down for deeper insights into the data. Alternatively, if restrictive uploading to public services is in place, Touch results can be saved as TIBCO Spotfire software visualization files and shared via email or via your organization's file server. Double-clicking on the files will automatically load TIBCO Spotfire software with the visualization displayed.

Footnote

1. Spectrum Workflow Developer is compatible with Windows® 7 and 8 (excluding RT) 32-bit and 64-bit versions

With Spectrum Workflow Developer you can create simple to use, yet sophisticated IR analysis protocols for increased compliance and productivity and unique visualization options provide faster, actionable insights into your products and processes. Upgrade your system with Workflow Developer to enhance and streamline your IR analysis!

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•��Improved�collaboration�and�decision�making�–� specific results dashboards can be setup and shared for easy collaboration allowing anyone you choose to explore data, providing a faster route to deeper insights

•��Improved�understanding�of�processes�and� products�–�a�multitude�of�exploratory�data�tools� can reveal hidden insights into trends, groupings and�correlations�–�and�help�discover�unexpected�opportunities or threats

•��Universal�adaptability�across�the�organization�–� with Spotfire it is possible to utilise a single analytics and data discovery platform to empower anyone, anywhere to make insightful decisions

TIBCO Spotfire software is available to visualize WorkFlow Developer results, reveal hidden insights in data and collaborate across your organization.