Method for Evaluating Core Electron Spectra

Simple SummaryContent extracted from patent full text and abstract with AI.

The patent describes a novel automated method and software for analyzing core electron spectra, particularly those obtained through X-ray photoelectron spectroscopy (XPS). The system constructs a physically-motivated fitting function by linearly combining theoretically calculated phase spectra, corresponding to the possible phases in a sample. It then iteratively refines this fit to match the experimental spectrum, allowing for precise, unbiased identification and quantification of chemical phases in complex materials, even when reference data are scarce. The process can be implemented as software for automated data analysis.

Use CasesContent extracted from patent full text and abstract with AI.

• Automated identification and quantification of chemical phases in advanced material research (e.g., alloys, ceramics, nanomaterials) using XPS or related spectroscopies.
• Streamlining quality control and verification procedures for industrial production involving complex material systems.
• Supporting surface analysis in semiconductor manufacturing to detect contaminants or unintentional phases.
• Facilitating rapid chemical analysis in battery, catalyst, or materials development laboratories.
• Enhancing database generation for chemical shifts and core-level energies of newly synthesized or not-yet-characterized materials.
• Academic research for studying modifications in material surfaces under various treatments (e.g., temperature, chemical exposure).

BenefitsContent extracted from patent full text and abstract with AI.

• Allows fully automated, reproducible, and unbiased interpretation of complex core electron spectra.
• Reduces dependency on user experience and eliminates the need for extensive experimental reference databases, enabling the analysis of novel or poorly documented materials.
• Enables comprehensive chemical phase identification, including detection of unexpected or theoretically-predicted phases.
• Minimizes number of fitting parameters, reducing overfitting and increasing reliability of phase quantification.
• Supports the use of advanced simulation and machine learning methods (e.g., Density Functional Theory) for generating input data, making the system adaptable as theoretical methods improve.
• Increases throughput and efficiency in spectroscopic data analysis, accelerating research and industrial processes.
• Can be integrated into software products for distributed or remote analysis, suitable for lab automation.

Technical Classifications (CPCs)

Inventors & Applicants

Patent Abstract

The invention relates to methods for an ab initio evaluation of an core electron spectrum of a chemical sample, and in particular a spectrum generated by x-ray photoelectron spectroscopy (XPS, ESCA) by constructing a fit function on the basis of the phase spectra conceivable from elementary chemistry and approximating the fit function to the measured core electron spectrum for ascertaining the phases, with their concentration part, contained in the sample. Moreover, the invention relates to a computer program product that can be loaded directly into a memory unit and that comprises software portions by means of which the method according to the invention can be executed on an evaluation computer.