System and method for determining mass fractions in a test sample with wave-length dispersive x-ray fluorescence spectrometers

A computer system for determining mass fractions of one or more elements in a test sample based on a measurement with a wave-length dispersive x-ray fluorescence spectrometer, referred to as WDX spectrometer, comprising:

• an interface adapted to receive one or more gross intensities associated with respective one or more elements with corresponding one or more to-be-determined mass fractions (MFi) in the test sample obtained by a detector (204) of the WDX spectrometer from said test sample;
• a mass fraction module adapted to determine each of the one or more to-be-determined mass fractions (MFi) by using a calibration equation (CE1) with the respective measured gross intensity and a respective calculated scattering efficiency as inputs, wherein the calculated scattering efficiency is defined as a ratio between incoming intensity and scattered intensity for a particular elemental composition and energy, the calibration equation (CE1) associating net intensities of characteristic fluorescence emission lines of the sample elements with respective mass fractions, wherein the net intensity for a particular peak is obtained by subtracting a respective calculated scattering efficiency times a scaling factor from the calibration equation (CE1) from the measured gross intensity of the particular peak;
• an elemental composition module adapted to estimate the particular elemental composition of the test sample either:
• via an iteration module adapted to iteratively determine mass fraction estimates for the particular elemental composition based on the measured gross intensities associated with elements in the test sample;
• or
• via an EDX quantification module adapted to obtain mass fraction estimates for the particular elemental composition from a quantification using an Energy Dispersive X-Ray detector, referred to as EDX detector.

A computer program product for determining mass fractions of one or more elements in a test sample based on a measurement with a wave-length dispersive x-ray fluorescence spectrometer, referred to as WDX spectrometer, the computer program product being tangibly embodied on a computer-readable storage medium and including computer readable instructions that, when loaded into a memory of a computing device and executed by at least one processor of the computing device, causes the computing device to:

• receive, from a detector of the WDX spectrometer, one or more gross intensities associated with respective one or more elements with corresponding one or more to-be-determined mass fractions (MFi) in the test sample;
• and
• determine each of the one or more to-be-determined mass fractions (MFi) by using a calibration equation (CE1) with the respective measured gross intensity and a respective calculated scattering efficiency as inputs, wherein the calculated scattering efficiency is defined as a ratio between incoming intensity and scattered intensity for a particular elemental composition and energy, the calibration equation (CE1) associating net intensities of characteristic fluorescence emission lines of the sample elements with respective mass fractions, wherein the net intensity for a particular peak is obtained by subtracting the respective calculated scattering efficiency times a scaling factor from the calibration equation (CE1) from the measured gross intensity of the particular peak, with the particular elemental composition of the test sample being estimated by either:
• iteratively determining mass fraction estimates for the particular elemental composition based on the measured gross intensities associated with elements in the test sample;
• or
• obtaining mass fraction estimates for the particular elemental composition from a quantification using an Energy Dispersive X-Ray detector, referred to as EDX detector.