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   Your location > Software > SpecsLab > SpecsLab Prodigy > ISQAR

Prodigy ISQAR

Identification of samples by quantitative analysis and reporting

Introduction

Quantification of XPS data for precise determination of the chemical surface composition is still a complex procedure: after taking the significant sets of data, they have to be exported into the correct data format together with important machine parameters like transmission functions and then reimported into a completely different software package. In contrast, the ISQAR module of SpecsLab Prodigy is completely integrated into the data acquisition package. It allows for precise determination of relative quantities of each element in selected peak areas of the photoelectron spectrum. All technical parameters, like transmission functions, lens modes, geometrical parameters and X-ray source settings are considered during the quantification. ISQAR is designed for easy handling. It is comprehensive with respect to models, features and parameter settings.

Plot view of a survey spectrum of an ionic liquid with periodic table for element and  peak identification

Plot view of a survey spectrum of an ionic liquid with periodic table for element and
peak identification

 

Basic Quantification: Element Identification and Chemical Composition

By using templates and proven databases, the user gets an initial set of useful quantification results in only a few quick steps. As part of the quantification procedure, Prodigy’s ISQAR module automatically performs peak area operation on the selected peaks. Afterwards the quantification operation is performed on the group of selected spectra. For the very first quantification of elements in an unknown sample the respective spectrum in the Plot View Data Browser is selected and the periodic table is activated. Then you use the Identify Peaks button to automatically find and display excitations that match the peaks in the selected spectrum. Choose the peaks that you want to use for quantification either by selection of the spectra or the transitions of the element in the periodic table. Starting the procedure will finally calculate the area of the selected peaks and add a quantification section to the browser. The results of the quantification are shown in a table at the bottom of the quantification section. By default, only the peaks and the calculated atomic percentages are shown. Further details can be added into the table or become visible as mouse-over information in the tooltip. In particular, the tooltip discloses the database, model and interpolation used for the quantification.

Quantification table

Quantification table with all parameters for an ionic liquid

 

multi peak fit

Multi Peak Fit of a Near Ambient Pressure XPS N 1s spectrum of an ionic liquid in 1 mbar of N 2 atmosphere

 input parameters

Input parameters of the Multi Peak Fit

 

Advanced Quantification: Database choices and Multipeak Curve Fitting

For a more sophisticated analysis there are many ways to refine the procedure and improve the quantification, for instance by variations of the Inelastic Mean Free Path (IMFP) calculation method, background subtraction methods and numerical separation of overlapping peaks by using a multipeak curve fit routine. Advanced users can refine all integrated databases easily by extension or addition with user databases to properly reflect material specific properties deviating from the standard references given in literature. Also XPS data intentionally taken at different emission angles can be used for quantification by taking into account the actual measurement geometry.
 
Peak Function
Gauss, Doniach-Sunjic Gauss, Gauss Lorentz Product, Gauss Lorentz Sum, Voigt
Background None, Linear, Tougaard, Shirley
Photoionization Cross Section Scofield, Yeh/LindauScofield, Yeh/Lindau
Inelastic Mean Free Path (IMFP) Exponential, TPP-2M
 

Reporting

The result of the quantification can be exported as data. Also publication-ready graphics can be designed and exported from ISQAR. Even full reports with customized templates and contents can be edited inside the software and also been exported. For all three purposes common file formats can be chosen.




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