Transferability of a large mid-infrared soil spectral library between two Fourier-transform infrared spectrometers

Abstract

Large and publicly available soil spectral libraries, such as the USDA National Soil Survey Center–Kellogg Soil Survey Laboratory (NSSC-KSSL) mid-infrared (MIR) spectral library, are enormously valuable resources enabling laboratories around the world to make rapid low-cost estimates of a number of soil properties. A limitation to widespread sharing of soil spectral data is the need to ensure that spectra collected on a secondary spectrometer are compatible with the spectra in the primary or reference library. Various spectral preprocessing and calibration transfer techniques have been proposed to overcome this limitation. We tested the transferability of models developed using the USDA NSSC-KSSL MIR library to a secondary instrument. For the soil properties, total carbon (TC), pH, and clay content, we found that good performance (ratio of performance to deviation [RPD] = 4.9, 2.0, and 3.6, respectively) could be achieved on an independent test set with Savitzky-Golay smoothing and first derivative preprocessing of the secondary spectra using a memory-based learning chemometric approach. We tested three calibration transfer techniques (direct standardization [DS], piecewise direct standardization [PDS], and spectral space transformation [SST]) using different size transfer sets selected to be representative of the entire NSSC-KSSL library. Among the transfer methods, SST consistently outperformed DS and PDS with 50 transfer samples being an optimal number for transfer model development. For TC and pH, performance was improved using the SST transfer (RPD = 7.7 and 2.2, respectively) primarily through the elimination of bias. Calibration transfer could not improve predictions for clay. These findings suggest that calibration transfer may not always be necessary, but users should test to confirm this assumption using a small set of representative samples scanned at both laboratories.