Thermo Scientific offers a collection of full spectroscopy software for data processing, visualization, prediction and reporting. Grams/AI, part of the collection, is an innovative software tool for processing routines, data comparison and visualization features and its ability to manage data from virtually any analytical instrument have fixed the industry standard in scientific software.
A Single Data Handling Tool for Multiple Instruments
GRAMS/AI can function with data from virtually any kind of analytical instrument including optical spectroscopy (Raman, NIR, FTIR, UV-Vis, Fluorescence), NMR, and hyphenated techniques (LC/GC-MS, LC-PDA). The software provides multiple techniques for accessing data including directly loading data files developed by instrument control applications using the GRAMS Suite SmartConvert™ technology, which automatically recognizes numerous different file formats.
GRAMS/AI can also directly acquire data from many 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 ID spectral search libraries and Spectral DB workgroup databases.
GRAMS/AI provides a simple, intuitive user interface with features that profit both new and experienced users. The software enables users to rapidly navigate through open data files, access parameter settings, expose important file information, and tailor the workspace, all with a click of the mouse. With GRAMS IQ users can create tailored environments for viewing, reporting and processing their data.
Multi-page workbooks store precise data display preferences; workbook pages, or even whole workbooks can be automated to perform specific functions or process data. Workbooks allow insertion of drawing objects including lines, annotations, and arrows. Use the included Design Science Equation Editor to incorporate mathematical formulas (or step up to Design Science's MathType). Integrate buttons directly to the workspace and link them to macros or other common functions to develop a custom working environment. An integrated Toolbar Builder makes it easy to integrate 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 varied data sets.
Powerful Data Processing
A widespread library of built-in data processing routines provides users with tools to examine 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 variations in the data set’s Audit Trail section, providing results with certainty.
GRAMS series currently includes all the following Application Packs as standard:
- Standard Data Processing Library: performs baseline correction (multi-point, polynomial fit), peak fitting (Lorentzian, Voigt, Gaussian, and other functions), automatic spectral subtraction, smoothing, derivatives, spectral unit conversion and more
- IR/Raman Application Pack: includes Interferogram compute, ATR pathlength correction, Raman shift correction, Kramers-Kronig transform, and a CCD spectrometer calibration routine
- UV/VIS/NIR Application Pack: performs common colorimetric analyzes such as L*A*B and L*U*V using all typical CIE illuminants
- NMR Application Pack: provides 1D NMR data processing; includes a unique single-step routine that can perform a comprehensive data work-up on FID signals including phase, FFT, integrate and peak identification
- GC-MS Application Pack: analyzes 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)
- Chromatography Application Pack: allows one to form chromatographic analysis methods; includes peak picking and identification, model calibration and quantitation.
Customization and Programming
With GRAMS/AI, you can create your own custom data processing applications. The integrated Macro Wizard allows connection of current routines along with no formal programming to accommodate repetitive experimental requirements. Advanced users can make the most of the embedded Array Basic™ programming language to develop tailored routines to solve almost any analytical problem.
GRAMS/AI can interface directly to instruments for total control and data acquisition via the embedded My Instrument interface. Any spectrometer that has a My Instrument driver available can be directly linked to GRAMS/AI. My Instrument is a COM+ standard for instrument interfacing.
GRAMS IQ - Spectroscopy Chemometrics Toolbox
GRAMS IQ includes robust multivariate analysis tools for constructing quantitative calibrations as well as qualitative models for discriminant analysis. In fact quantitative and qualitative techniques can be connected together to provide a full spectroscopic model of samples. GRAMS IQ also includes calibration transfer capabilities allowing calibrations to be moved from instrument to instrument. This add-on module is the full solution for analysts seeking to apply chemometric calibrations in the laboratory and on the production line.
GRAMS IQ Training Set Editor
Developing, editing, and storing training set data are all achieved with the GRAMS 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 earlier versions of PLSplus and Discriminate as well as data sets with constituent information from other vendor formats.
GRAMS IQ Experiment Manager
GRAMS IQ’s unique Experiment Manager organizes all calculated data with a copy of the original raw calibration data (spectra and constituents) into a single Training Data File. The Experiment Manager also maintains a running history of all attempted calibration models and can easily clone the experiments to attempt multiple variations of similar conditions.
The Experiment Manager includes the most prevalent multivariate algorithms (PLS-1, PLS-2 and PCR) as well as qualitative techniques including PCA for performing simple data exploration and visualization. Thermo Galactic's PCA/MDR discriminant analysis algorithm is also included for building complete models of spectra without any constituent information.
Advanced diagnostics such as Leverage Validation, Self Prediction, and Cross Validation will help users in establishing the correct calibration model. In fact, sample rotations can be set for one or more samples at a time using different ordering options to offer the best distribution during cross validation. Individual samples and constituents can be marked as outliers to develop better calibrations after pilot experiments have been run and tested. Furthermore, the extremely optimized code insures that the calculations are fast.
GRAMS IQ offers many preprocessing algorithms to help eliminate unwanted variations from the data before it is used in any calculations. A visual spectral region editor offers easy click-and-drag region selection. Superimpose data set variance or constituent correlation spectra on top of the processed or raw spectra for optimal region selection.
GRAMS IQ Report Viewer
With the GRAMS IQ Report Viewer, one can view and plot all calculated data and a range of diagnostic indicators that are stored in GRAMS IQ training data file experiments. This robust feature assists in enhancing the calibration model, establishing if there are any outliers in the training set, assessing model performance, and establishing the number of factors to use in the final calibration file.
After establishing optimum conditions, one can save the final calibrations. Several calibrations can be saved in the same file, even from different training sets.
IQ Predict Prediction Module
The IQ Predict Module allows prediction of groups of spectra using the calibrations that one has developed.
Qualitative and quantitative models can be used with this tool. One can tailor the prediction report to include constituent quantities, Model Limits Tests, Mahalanobis Distance, and spectral residual. Users can organize the report by constituent, calibration or sample and print, copy, or save the report to an ASCII file.
ASD provides custom modeling for customer’s application.