GRAMS/AI is a comprehensive data processing, visualization and reporting package which forms the core of the GRAMS Spectroscopy Software Suite (GRAMS 8.0). Its advanced processing routines, data comparison and visualization features and its ability to handle data from virtually any analytical instrument have set the industry standard in scientific software.

A single data handling tool for multiple instruments
GRAMS/AI can work with data from nearly any kind of analytical instrument including optical spectroscopy (FTIR, Raman, NIR, UV-Vis, Fluorescence), NMR, and hyphenated techniques (LC/GC-MS, LC-PDA). The software provides multiple methods for accessing data including directly loading data files created by instrument control applications using the GRAMS Suite SmartConvert™ technology, which automatically recognizes hundreds of different file formats.

GRAMS/AI can also directly acquire data from a number of instruments via its unique My Instrument plug-in interface. GRAMS/AI includes capabilities for interchanging data with Microsoft Excel, real time visualization of large data sets with GRAMS/3D, and can access data from other GRAMS Suite applications such as Spectral DB workgroup databases and Spectral ID spectral search libraries.

Workspace Interface
GRAMS/AI offers a simple, intuitive user interface with features that benefit both new and experienced users. The software enables users to quickly navigate through open data files, expose important file information, access parameter settings, and customize the workspace, all with a click of the mouse. With GRAMS/AI users can create customized environments for viewing, reporting and processing their data.

Multi-page workbooks store specific data display preferences; workbook pages or even entire workbooks can be automated to perform specific functions or process data. Workbooks allow insertion of drawing objects including annotations, lines, and arrows. Use the included Design Science Equation Editor to add mathematical formulas (or step up to Design Science's MathType). Add buttons directly to the workspace and link them to macros or other common functions to create a custom working environment. An integrated Toolbar Builder makes it easy to add buttons for one-click access to frequently used applications or display modes. All user configurations can be stored in a Workbook file which can be used over and over again with different data sets.

Powerful Data Processing
An extensive library of built-in data processing routines provides users with tools to analyse virtually any type of instrument data. From simple data smoothing to advanced peak fitting to tools for specific instrument types, GRAMS/AI tracks all file changes in the data set’s Audit Trail section, providing results with confidence.

GRAMS 8.0 now includes all the following Application Packs as standard:

• Standard Data Processing Library: performs baseline correction (multi-point, polynomial fit), peak fitting (Gaussian, Lorentzian, Voigt and other functions), smoothing, derivatives, automatic spectral subtraction, spectral unit conversion and more.
• IR/Raman Application Pack: includes ATR pathlength correction, Interferogram compute, Kramers-Kronig transform, Raman shift correction and a CCD spectrometer calibration routine.
• UV/VIS/NIR Application Pack: performs popular colorimetric analyses such as L*A*B and L*U*V using all standard CIE illuminants.
• NMR Application Pack: provides 1D NMR data processing; includes a unique one-step routine that can perform a complete data work-up on FID signals including FFT, phase, integrate and peak identification.
• Chromatography Application Pack: allows you to build chromatographic analysis methods; includes peak picking and identification, model calibration and quantitation.
• GC-MS Application Pack: analyses data from GC-MS experiments; features include calculating and comparing single and total ion chromatograms, automatic peak identification and spectral library searching (using the Spectral ID GRAMS Suite application).

Customisation and Programming
With GRAMS/AI, you can create your own custom data processing applications. The integrated Macro Wizard allows linking of existing routines together with no formal programming to accommodate repetitive experimental needs. Advanced users can take advantage of the embedded Array Basic™ programming language to develop customised routines to solve virtually any analytical problem.

Instrument Control
GRAMS/AI can interface directly to instruments for full control and data acquisition via the embedded My Instrument interface. Any spectrometer that has a My Instrument driver available can be directly connected to GRAMS/AI. My Instrument is a COM+ standard for instrument interfacing.

PLSplus/IQ - Spectroscopy Chemometrics Toolbox

PLSplus/IQ includes powerful multivariate analysis tools for building quantitative calibrations as well as qualitative models for discriminant analysis. In fact qualitative and quantitative methods can be linked together to provide a complete spectroscopic model of your samples. PLSplus/IQ also includes calibration transfer capabilities allowing calibrations to be moved from instrument to instrument. This add-on module is the complete solution for analysts looking to apply chemometric calibrations in the laboratory and on the production line.

PLSplus/IQ Training Set Editor
Creating, editing, and storing training set data are all accomplished with the PLSplus/IQ Training Set Editor. This easy-to-use editor is similar to many spreadsheet programs and can accept data from typed input as well as the Windows Clipboard. Users can import files from previous versions of PLSplus and Discriminate as well as data sets with constituent information from other vendor formats.

PLSplus/IQ Experiment Manager
PLSplus/IQ’s unique Experiment Manager organizes all your calculated data with a copy of your original raw calibration data (spectra and constituents) into one Training Data File. The Experiment Manager also keeps a running history of all attempted calibration models and can easily clone your experiments to try multiple variations of similar conditions.

The Experiment Manager includes the most popular multivariate algorithms (PLS-1, PLS-2 and PCR) as well as qualitative methods including PCA for performing simple data exploration and visualization. Thermo Galactic's PCA/MDR discriminant analysis algorithm is also included for constructing complete models of spectra without any constituent information.

Advanced diagnostics such as Self Prediction, Leverage Validation and Cross Validation will help you in determining the correct calibration model. In fact, sample rotations can be set for one or more samples at a time using different ordering options to give the best distribution during cross validation. Individual samples and constituents can be marked as outliers to create better calibrations after pilot experiments have been run and analyzed. In addition, the highly optimized code insures that the calculations are fast.

PLSplus/IQ offers many preprocessing algorithms to help remove undesirable variations from your data before it is used in any calculations. A visual spectral region editor provides easy click-and-drag region selection. Superimpose data set variance or constituent correlation spectra on top of the raw or processed spectra for optimal region selection.

PLSplus/IQ Report Viewer
With the PLSplus/IQ Report Viewer you can view and plot all calculated data and a variety of diagnostic indicators that are stored in PLSplus/IQ training data file experiments. This powerful feature assists in optimizing the calibration model, determining if there are any outliers in the training set, evaluating model performance, and determining the number of factors to use in the final calibration file.

The versatile Report Viewer is capable of displaying multiple plots simultaneously from one or more experiments. Users can mark outliers directly on the plots and save a new experiment with the marked outliers removed. Overlay plots to compare performance of different models and calibration conditions. An interactive 3D scatter plot viewer is useful for examining sample scores.

With the custom report generator you can preview and print all calculated data or copy it to the clipboard for use in spreadsheets or word processors. After determining optimum conditions, you can save your final calibrations. Multiple calibrations can be saved in the same file, even from different training sets.

PLSplus/IQ Prediction Reports
The PLSplus/IQ Prediction Setup allows you to specify how a spectrum is analysed and how to output the results each time you execute a calibration. Users can predict samples against multiple calibrations to determine if the spectrum matches the calibration well enough to give an accurate prediction.

Qualitative tests can be performed using quantitative models as if the calibrations were designed for that purpose. Using Discriminant Analysis as a prefilter before applying quantitative calculations allows PLSplus/IQ to select the calibration that best matches the sample spectrum. In addition, outlier samples can be quickly and easily determined during sample prediction giving you the utmost assurance of the results.

You can customise the prediction report to include constituent quantities, Mahalanobis Distance, Model Limits Tests, and spectral residual. Users can organise the report by constituent, calibration or sample and print, copy, or save the report to an ASCII file.

Each copy of PLSplus/IQ includes three additional licences for distributing your calibration model to other GRAMS/AI computer systems. In addition, many instrument systems can use the calibration directly.

PLSplus/IQ Calibration Transfer
PLSplus/IQ includes a calibration transfer tool to allow calibrations to be transferred to other instruments and/or sample devices with minimal re-measurement (typically a single spectrum). PLSplus/IQ includes Thermo Scientific’s SECT method (Spectroscopic Effect Correction Transfer) which adjusts for wavelength or frequency shifting between instruments.