Data from: An energy dispersive X-ray fluorescence method for screening grain calcium, zinc, iron, manganese, and copper in wheat
Data files
Apr 08, 2026 version files 16.70 KB
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EDXRFDataForRepository_Calibration.csv
5.41 KB
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EDXRFDataForRepository_Validation.csv
8.01 KB
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README.md
3.27 KB
Abstract
This dataset contains multi-element concentration measurements for wheat (Triticum aestivum L.) grain samples collected from diverse genotypes used to calibrate and validate an energy-dispersive X-ray fluorescence (EDXRF) method. The dataset includes elemental concentrations for calcium (Ca), manganese (Mn), iron (Fe), copper (Cu), and zinc (Zn), with values generated using both EDXRF (non-destructive estimates) and a microwave plasma–atomic emission spectrometer (MP-AES) as reference measurements. Data are organized by genotype (sample_id), sample group (calibration or validation), and analytical method (MP-AES or EDXRF), with corresponding elemental concentration values (mg kg⁻¹). These data enable a comparative assessment of elemental methods and studies related to crop biofortification and nutrient phenotyping. The dataset is particularly relevant for researchers working on high-throughput screening methods in plant breeding programs.
Dataset DOI: 10.5061/dryad.rjdfn2zq4
Description of the data and file structure
A total of 70 wheat (Triticum aestivum L.) genotypes were used for calibration (n = 29) and validation (n = 41) of EDXRF for Ca, Mn, Fe, Cu, and Zn. An MP-AES 4200 (Agilent Technologies, Santa Clara, CA, USA) was used as the reference method. The EDXRF used in this study was the Epsilon 4 (Malvern Panalytical, Worcestershire, United Kingdom). All samples were measured in duplicate except three standards, which had an additional measurement (e.g., a third replicate) included in the dataset to improve estimates. Consequently, the third‑replicate column (mpaes_3) contains NA (not available) values for all other samples.
Files and variables
File: EDXRFDataForRepository_Calibration.csv
Description: Raw data of the calibration set measured with the MP-AES (reference method) and EDXRF. All values are reported as mg/kg unless otherwise specified. For sample 80 (Zn), the second MP-AES replicate (mpaes_2) was removed, resulting in an 'na' (not available) value, because it exceeded our 30% relative standard deviation threshold. This issue was not identified until after the analytical runs were completed, so the sample was not remeasured. The retained MP-AES value for Zn in this sample (80) was selected based on the X-ray intensity reported by the XRF instrument. We believe this was a user error and not indicative of instrument performance or the quality of the calibration.
Variables
- sample_id: identification code for the sample
- element: the element analyzed (Ca - calcium, Zn - zinc, Fe - iron, Cu - copper, Mn - manganese)
- mpaes_1: first replicate measurement of the sample with MP-AES
- mpaes_2: second replicate measurement of the sample with MP-AES
- mpaes_3: third replicate measurement of the sample with MP-AES
- mpaes_avg: the average MP-AES measurement for the sample
- edxrf_intensity: the X-ray intensity (counts per second) of the sample with EDXRF
- quality: the quality (high/low) of the sample as defined by the EDXRF
File: EDXRFDataForRepository_Validation.csv
Description: Raw data of the validation set measured with the MP-AES (reference method) and EDXRF as unknown samples. All values are reported as mg/kg unless otherwise specified.
Variables
- sample_id: identification code for the sample
- element: the element analyzed (Ca - calcium, Zn - zinc, Fe - iron, Cu - copper, Mn - manganese)
- mpaes_1: first replicate measurement of the sample with MP-AES
- mpaes_2: second replicate measurement of the sample with MP-AES
- mpaes_3: third replicate measurement of the sample with MP-AES
- mpaes_avg: the average MP-AES measurement for the sample
- edxrf_1: first replicate measurement of the sample with EDXRF
- edxrf_2: second replicate measurement of the sample with EDXRF
- xrf_avg: the average EDXRF measurement for the sample
Code/software
MS Excel will be needed to view the data.
Access information
Other publicly accessible locations of the data:
- N/A
Data was derived from the following sources:
- N/A