The Analysis Wizard guides the user through a simple-to-follow sequence with advice on optimizing parameters. Using the data processing sequence, the spectrum can be truncated to the area of interest and a noise reduction can be performed to make it easier to identify the peaks. If necessary, a baseline correction can be made. The user can adjust the data processing parameters that are applied to each spectrum in the data matrix. The final step is to identify either the peaks of the functional groups of interest (using peak area or height), or identifying the principal components by performing Multivariate Curve Resolution (MCR) analysis on the entire data matrix; MCR can elucidate principal components without the need for reference spectra. By overlaying the chemical image directly on the optical image, a composite image reveals the chemical distribution in the sample, which can be adjusted by the user to better observe the chemical distribution on the optical image.
Sequence for Creating a Chemical Map
An optical image of the sample microscope position when the mapping data was measured.
Mapping data measurement points overlaid on top of the optical image.
A two-point base (manual) peak height calculation of the peak at 3285.25 cm-1.
A chemical image that was generated based on the peak height calculation of the peak at 3285.25 cm-1.
The chemical image overlaid on top of the optical image with 60% transparency to create a composite image showing the chemical distribution throughout the sample.
Selecting the Format for Data Display
The analysis program can display the chemical image in a range of styles for the user to visualize the location of functional groups within the sample.
A 2D chemical image that displays the intensity (Abs) of a specific wavenumber from above using color-coding.
Color 3D View
A 3D chemical image that displays the intensity (Abs) of a specific wavenumber using color-coding.
MCR Model creates a relative concentration distribution by extracting the principal components automatically from the measured spectra using Multivariate Curve Resolution (MCR). The chemical image can be obtained in a very short time without the risk of neglecting any components contained in the sample. It is also possible to identify the components by searching the spectra of the principal components against a spectral database. Each calculated principal spectrum is displayed in the Misc. Data View while the chemical image with the score distribution of principal spectra at each point is displayed in the Data Image View.
Advanced SearchNAV (ASN) is an optional feature to the standard SearchNAV function. ASN automatically searches for measurement points based on size, shape, color, and contrast, then simultaneously performs batch processing of the measurement points while queueing each measured point for qualitative analysis by performing a spectra search using KnowItAll. The identified sample name is displayed on top of the observed image at the measurement point.
Secondary Structure Estimation
The Secondary Structure Estimation (SSE) program estimates the secondary structure distribution of a sample from a spectrum by deconvolving the protein amide band using the multi-component analysis technique. The SSE program creates a calibration model for multi-component analysis by using 17 types of published protein data.
Secondary Structure Imaging
By the use of micro-FTIR, it is possible to perform spatial analysis while preserving the tissue structure. The measurement and analysis of a cancer biopsy sample has been reported for the secondary structure of proteins using imaging data.
Particle Analysis can perform particle analysis on a sample image with statistical processing. Particle Analysis automatically creates binarized observation or false-color chemical images and performs various particle analyses, such as determining sample size, area, perimeter, horizontal/vertical Feret diameter, aspect ratio, and circularity. Using the statistical processing function, a stacked histogram for each component, a frequency distribution table, a correlation graph, and a component ratio can be displayed.
The Imaging-Model Analysis program analyzes spectral data using the multivariate analysis technique. In addition to the items that can be analyzed with the standard analysis programs, quantitative analysis and qualitative analysis can be executed by using the five multivariate analysis techniques, including Classical Least Square (CLS), Principal Component Regression (PCR), Partial Least Square (PLS), Principal Component Analysis (PCA), and Multivariate Curve Resolution (MCR) techniques.
Advanced Spectra Search
The Advanced Spectra Search (ADSS) program performs classification of an unknown sample into one of 35 chemical categories without reference to a database and can identify unknown samples by searching against a user-buildable spectral library.
Wiley’s KnowItAll® Informatics System, JASCO Edition with a library of 12,000 chemical and polymer spectra is standard (except LE versions), including free access (for 90 days after software activation) to the entire spectral library database with 260,000 IR spectra.