GRAMS IQ

• Create, edit and store training set data
• Easy-to-use editor—similar to many spreadsheet programs and can accept data from typed input and 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

Experiment Manager

• Organizes all the calculated data with a copy of original raw calibration data (spectra and constituents) into one Training Data File
• Keeps a running history of all attempted calibration models and can easily clone your experiments to try multiple variations of similar conditions.
• Includes the multivariate algorithms (PLS-1, PLS-2 and PCR) as well as qualitative methods including PCA for performing simple data exploration and visualization
• Also includes Thermo Scientific PCA/MDR discriminant analysis algorithm for constructing complete models of spectra without any constituent information
• Advanced diagnostics such as Self Prediction, Leverage Validation and Cross Validation help in determining the correct calibration model
• Highly optimized code insures that the calculations are fast
• Preprocessing algorithms offered to help remove undesirable variations from data before it is used in any calculations
• 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

Result Viewer

With the GRAMS IQ Result Viewer you can view and plot all calculated data and a variety of diagnostic indicators that are stored in GRAMS 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 Result Viewer is capable of displaying multiple plots simultaneously from one or more experiments. Users can 'paint' multiple 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.

With the report generator you can export all calculated data to a rich text document 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. Calibrations are linked indelibly to the training data file used to create them for validation purposes.

Prediction Reports

• IQ Predict prediction Setup allows you to specify how a spectrum is analyzed 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 IQ Predict 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 customize the prediction report to include constituent quantities, Mahalanobis Distance, Model Limits Tests, and spectral residual. Users can organize the report by constituent, calibration or sample and print, copy, or save the report to an ASCII file. Each copy of GRAMS IQ includes the IQ Predict run time calibration deployment tool. In addition, many 3rd party instrument systems on PC and portable platforms can use the calibrations directly.