GRAMS IQ
GRAMS IQ is a graphical multivariate analysis tool 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. This software
product is the complete solution for analysts looking to apply chemometric
calibrations in the laboratory and on the production line.
Product Detail
Key Features
- Easy-to-use Training Set Editor
- Simple Experiment Navigator
- Powerful Result Viewer
Training Set Editor
Creating, editing, and storing training set data are all accomplished
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 previous versions
of PLSplus and Discriminate as well as data sets with constituent information
from other vendor formats.
Experiment Navigator
GRAMS IQ’s unique Experiment Navigator organizes all your calculated
data with a copy of your original raw calibration data (spectra and constituents)
into one Training Data File. The Experiment Navigator 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 Navigator 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 Scientific's
PCA/MDR discriminant analysis algorithm is also included for constructing
highly specific models for compound identification.
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. GRAMS 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.
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.
GRAMS IQ Result Manager
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. |
