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Evaluating regression-kriging for mid-infrared spectroscopy prediction of soil properties in western Kenya-East Africa

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Abstract

In this study, the utility of regression-kriging was investigated in building prediction models for soil properties using mid-infrared (7498 to 600 cm− 1) spectral data for soil samples collected from Nyando, Nzoia and Yala catchment areas in Kenya, sampled at 0–20 cm and 20–50 cm depths. Using a systematic technique, 158 samples were selected for analysis of a number of soil properties of interest using wet chemistry methods. We randomly divided the dataset into two groups: 118 samples in the calibration and 40 samples in the holdout validation set. The calibration set was first used to develop partial least squares regression (PLS) models for all the soil properties. Residuals from these models were used to generate semivariograms, which revealed a strong spatial dependence as determined by the ratio of nugget to sill for nitrogen, 9%; Al, 12%; and B, 36%, but with weak spatial dependence for exchangeable Ca (ExCa), 100%; and carbon, 76%. The fitted theoretical semivariograms were used to fit regression-kriging models. Lastly, both the PLS and regression-kriging models were assessed with the validation set and their prediction performance evaluated by R² and root mean square error (RMSE). The results showed that regression kriging method gave lower RMSE values for all the evaluated soil properties except for ExCa, B and exchangeable acidity, with the best predictions, compared with the PLS model, obtained for ExMg (R², 0.93 vs 0.88; RMSE, 6.1 vs 8.4 cmolc kg− 1) and total nitrogen (R² = 0.92 vs R² = 0.74; RMSE, 0.11%, RMSE = 0.2%). In this study, regression-kriging, which takes into account spatial variation normally ignored by other methods, improved use of infrared spectroscopy for predicting soil properties.

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... When numerous measurements are required for soil taxonomy and mapping, wet chemistry frequently necessitates a large amount of sample preparation and sophisticated apparatus, which is usually insufficient (Viscarra . Also, traditional wet chemistry has disadvantages such as physical damage to the soil system's nature (Waruru et al., 2014) and generation of toxic wastes (environmentally harmful) that must be disposed off properly (Sila et al., 2017). Soil infrared techniques are promising and have demonstrated several advantages over wet chemistry methods, making it more extensively used in the soil research community, notably in soil analysis. ...
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... For example, the states or territories of Australia were used as categorical variables to account for any variance in the modelling of Australian soil spectra resulting from geography 30 . Sila et al. 31 used regression-kriging to predict soil properties with mid-infrared spectra of soil samples, where residuals from a regression fit were informed using variograms. Geographically weighted regression (GWR) might be a useful tool for modelling spectra and accounting for the geographic relationships and spatial non-stationarity in the data 32 . ...
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Soil properties, such as organic carbon, pH and clay content, are critical indicators of ecosystem function. Visible–near infrared (vis–NIR) reflectance spectroscopy has been widely used to cost-efficiently estimate such soil properties. Multivariate modelling, such as partial least squares regression (PLSR), and machine learning are the most common methods for modelling soil properties with spectra. Often, such models do not account for the multiresolution information presented in the vis–NIR signal, or the spatial variation in the data. To address these potential shortcomings, we used wavelets to decompose the vis–NIR spectra of 226 soils from agricultural and forested regions in south-western Western Australia and developed a wavelet geographically weighted regression (WGWR) for estimating soil organic carbon content, clay content and pH. To evaluate the WGWR models, we compared them to linear models derived with multiresolution data from a wavelet decomposition (WLR) and PLSR without multiresolution information. Overall, validation of the WGWR models produced more accurate estimates of the soil properties than WLR and PLSR. Around 3.5–49.1% of the improvement in the estimates was due to the multiresolution analysis and 1.0–5.2% due to the integration of spatial information in the modelling. The WGWR improves the modelling of soil properties with spectra.
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... In Kenya, Mora-Vallejo et al. (2008), used regression kriging to predict SOC and clay with an accuracy of 0.21% and 8.61%, respectively. Additionally In Kenya, Sila et al. (2017), predicted exchangeable Mg and N with an accuracy of 6.1 −1 and 0.11%, respectively. They found that, in general, RK gives a lower RMSE than partial least squares regression. ...
Conference Paper
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In this paper we develop the mathematical and statistical structure of PLS regression. We show the PLS regression algorithm and how it can be interpreted in model building. The basic mathematical principles that lie behind two block PLS are depicted. We also show the statistical aspects of the PLS method when it is used for model building. Finally we show the structure of the PLS decompositions of the data matrices involved.
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Several methods involving spatial prediction of soil properties from landform attributes are compared using carefully designed validation procedures, The methods, tested against ordinary kriging and universal kriging of the target variables, include multi-linear regression, isotopic cokriging, heterotopic cokriging and regression-kriging models A, B and C. Prediction performance by ordinary kriging and universal kriging was comparatively poor as the methods do not use covariation of the predictor variable with terrain attributes. Heterotopic cokriging outperformed isotopic cokriging because the former utilised more of the local information from the covariables. The combined regression-kriging methods generally performed well. Both the regression-kriging model C and heterotopic cokriging performed well when soil variables were predicted into a relatively finer gridded digital elevation model (DEM) and when all the local information was utilised. Regression-kriging model C generally performed best and is, perhaps, more flexible than heterotopic cokriging. Potential for further research and developments rests in improving the regression part of model C.
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Historically, our understanding of the soil and assessment of its quality and function has been gained through routine soil chemical and physical laboratory analysis. There is a global thrust towards the development of more time- and cost-efficient methodologies for soil analysis as there is a great demand for larger amounts of good quality, inexpensive soil data to be used in environmental monitoring, modelling and precision agriculture. Diffuse reflectance spectroscopy provides a good alternative that may be used to enhance or replace conventional methods of soil analysis, as it overcomes some of their limitations. Spectroscopy is rapid, timely, less expensive, non-destructive, straightforward and sometimes more accurate than conventional analysis. Furthermore, a single spectrum allows for simultaneous characterisation of various soil properties and the techniques are adaptable for ‘on-the-go’ field use. The aims of this paper are threefold: (i) determine the value of qualitative analysis in the visible (VIS) (400–700 nm), near infrared (NIR) (700–2500 nm) and mid infrared (MIR) (2500–25,000 nm); (ii) compare the simultaneous predictions of a number of different soil properties in each of these regions and the combined VIS–NIR–MIR to determine whether the combined information produces better predictions of soil properties than each of the individual regions; and (iii) deduce which of these regions may be best suited for simultaneous analysis of various soil properties. In this instance we implemented partial least-squares regression (PLSR) to construct calibration models, which were independently validated for the prediction of various soil properties from the soil spectra. The soil properties examined were soil pHCa, pHw, lime requirement (LR), organic carbon (OC), clay, silt, sand, cation exchange capacity (CEC), exchangeable calcium (Ca), exchangeable aluminium (Al), nitrate–nitrogen (NO3–N), available phosphorus (PCol), exchangeable potassium (K) and electrical conductivity (EC). Our results demonstrated the value of qualitative soil interpretations using the loading weight vectors from the PLSR decomposition. The MIR was more suitable than the VIS or NIR for this type of analysis due to the higher incidence spectral bands in this region as well as the higher intensity and specificity of the signal. Quantitatively, the accuracy of PLSR predictions in each of the VIS, NIR, MIR and VIS–NIR–MIR spectral regions varied considerably amongst properties. However, more accurate predictions were obtained using the MIR for pH, LR, OC, CEC, clay, silt and sand contents, P and EC. The NIR produced more accurate predictions for exchangeable Al and K than any of the ranges. There were only minor improvements in predictions of clay, silt and sand content using the combined VIS–NIR–MIR range. This work demonstrates the potential of diffuse reflectance spectroscopy using the VIS, NIR and MIR for more efficient soil analysis and the acquisition of soil information.
Article
Efficient tools to measure within-field spatial variation in soil are important when establishing agricultural field trials and in precision farming. The object of the study was to investigate if a combination of two techniques, principal component analysis (PCA) and geostatistics, could reveal spatial soil variation from near infrared reflectance (NIR) spectroscopy data and thereby replace more conventional, viz. laborious and expensive, soil analyses. NIR spectrum is known to reveal information about important soil chemical, physical and biological properties and has been used in soil science for years. Three soil variables, total carbon (Tot-C), clay content and pH, were used as reference variables. The study was carried out on one site (200×160 m) in eastern Sweden with a Eutric Cambisol soil type where a sampling grid of 20×20 m was established. From the grid nodes, 99 samples were collected to a depth of 10 cm. The soil was analyzed by NIR and the data were decomposed by PCA. The first two principal components (PC 1 and PC 2) explained 85% of the total variance and therefore these two PCs were selected for further assessment of spatial variation by variography and kriging. PC 1 showed the strongest spatial dependence with a range of 148 m and a nugget close to zero. The variogram for PC 1 was robust and the kriging map expressed a clear pattern. The range of spatial correlation varied between the three reference soil variables. Tot-C expressed a low spatial dependence with a high proportion of nugget, whereas clay content and pH expressed spatial dependence at a range of 54 and 46 m, respectively. Neither of the traditional soil variables showed as strong spatial dependence as PC 1 of NIR. The advantage of the NIR–PCA strategy is that the first PCs will capture the spectral bands that express the largest variation regardless of what the NIR bands correlate to and, hence, PC 1 will always explain the variation of the soil properties that in each specific case have the largest influence on the PCA model. In conclusion, the NIR–PCA strategy seems to be an efficient and reliable strategy to use when determining the soil spatial variation in a field.
Article
PLS-regression (PLSR) is the PLS approach in its simplest, and in chemistry and technology, most used form (two-block predictive PLS). PLSR is a method for relating two data matrices, X and Y, by a linear multivariate model, but goes beyond traditional regression in that it models also the structure of X and Y. PLSR derives its usefulness from its ability to analyze data with many, noisy, collinear, and even incomplete variables in both X and Y. PLSR has the desirable property that the precision of the model parameters improves with the increasing number of relevant variables and observations.This article reviews PLSR as it has developed to become a standard tool in chemometrics and used in chemistry and engineering. The underlying model and its assumptions are discussed, and commonly used diagnostics are reviewed together with the interpretation of resulting parameters.Two examples are used as illustrations: First, a Quantitative Structure–Activity Relationship (QSAR)/Quantitative Structure–Property Relationship (QSPR) data set of peptides is used to outline how to develop, interpret and refine a PLSR model. Second, a data set from the manufacturing of recycled paper is analyzed to illustrate time series modelling of process data by means of PLSR and time-lagged X-variables.
Article
Mid-infrared (mid-IR) spectroscopy experiments were conducted to detect added nitrate in various soil types both in the laboratory and field. Soil pastes from ten different soils, including sandy loam, clay, and peat soils, were analysed for soil nitrate contents using the Fourier transform infrared (FTIR) attenuated total reflectance (ATR) technique. Nitrate concentrations for the laboratory experiments varied from approximately 0–1000 ppm. NO3-N while concentrations for the field experiments varied from approximately 0–140 ppm. NO3-N. Three-dimensional plots were created by graphing the wavelet deconvoluted values at 32 scales for each sample. From each plot, the volume of the nitrate peak was determined and correlated to nitrate concentrations. Results of the laboratory experiments indicated values for the coefficient of determination R2 as high as 0·99 and standard errors as low as 24 ppm. NO3-N for soil-specific calibrations. Results of the field experiments gave values for R2 as high as 0·98 and standard errors as low as 5 ppm NO3-N for soil-specific calibrations. An alternative technique to determine nitrate content was developed in which wavelet analysis was used to identify a few wavenumbers at which interferences from other ions were minimal. This method produced calibration equations that were soil independent and gave superior results to those obtained based on correlating wavelet deconvoluted volumes to nitrate concentrations.
Article
Spectrophotometric data often comprise a great number of numerical components or variables that can be used in calibration models. When a large number of such variables are incorporated into a particular model, many difficulties arise, and it is often necessary to reduce the number of spectral variables. This paper proposes an incremental (Forward–Backward) procedure, initiated using an entropy-based criterion (mutual information), to choose the first variable. The advantages of the method are discussed; results in quantitative chemical analysis by spectrophotometry show the improvements obtained with respect to traditional and nonlinear calibration models.
Article
There has been growing interest in the use of diffuse infrared reflectance as a quick, inexpensive tool for soil characterization. In studies reported to date, calibration and validation samples have been collected at either a local or regional scale. For this study, we selected 3768 samples from all 50 U.S. states and two tropical territories and an additional 416 samples from 36 different countries in Africa (125), Asia (104), the Americas (75) and Europe (112). The samples were selected from the National Soil Survey Center archives in Lincoln, NE, USA, with only one sample per pedon and a weighted random sampling to maximize compositional diversity. Applying visible and near-infrared (VNIR) diffuse reflectance spectroscopy (DRS) to air-dry soil (< 2 mm) with auxiliary predictors including sand content or pH, we obtained validation root mean squared deviation (RMSD) estimates of 54 g kg− 1 for clay, 7.9 g kg− 1 for soil organic C (SOC), 5.6 g kg− 1 for inorganic C (IC), 8.9 g kg− 1 for dithionate–citrate extractable Fe (FEd), and 5.5 cmolc kg− 1 for cation exchange capacity (CEC) with NH4 at pH = 7. For all of these properties, boosted regression trees (BRT) outperformed PLS regression, suggesting that this might be a preferred method for VNIR-DRS soil characterization. Using BRT, we were also able to predict ordinal clay mineralogy levels for montmorillonite and kaolinite, with 88% and 96%, respectively, falling within one ordinal unit of reference X-ray diffraction (XRD) values (0–5 on ordinal scale). Given the amount of information obtained in this study with ∼4 × 103 samples, we anticipate that calibrations sufficient for many applications might be obtained with large but obtainable soil-spectral libraries (perhaps 104–105 samples). The use of auxiliary predictors (potentially from complementary sensors), supplemental local calibration samples and theoretical spectroscopy all have the potential to improve predictions. Our findings suggest that VNIR soil characterization has the potential to replace or augment standard soil characterization techniques where rapid and inexpensive analysis is required.
Article
Soil fertility depletion in smallholder agricultural systems in sub-Saharan Africa presents a formidable challenge both for food production and environmental sustainability. A critical constraint to managing soils in sub-Saharan Africa is poor targeting of soil management interventions. This is partly due to lack of diagnostic tools for screening soil condition that would lead to a robust and repeatable spatially explicit case definition of poor soil condition. The objectives of this study were to: (i) evaluate the ability of near infrared spectroscopy to detect changes in soil properties across a forest-cropland chronosequence; and (ii) develop a heuristic scheme for the application of infrared spectroscopy as a tool for case definition and diagnostic screening of soil condition for agricultural and environmental management. Soil reflectance was measured for 582 topsoil samples collected from forest-cropland chronosequence age classes namely; forest, recently converted, RC (17 years) and historically converted, HC (ca.70 years). 130 randomly selected samples were used to calibrate soil properties to soil reflectance using partial least-squares regression (PLSR). 64 randomly selected samples were withheld for validation. A proportional odds logistic model was applied to chronosequence age classes and 10 principal components of spectral reflectance to determine three soil condition classes namely; “good”, “average” and “poor” for 194 samples. Discriminant analysis was applied to classify the remaining 388 “unknown” samples into soil condition classes using the 194 samples as a training set. Validation r2 values were: total C, 0.91; total N, 0.90; effective cation exchange capacity (ECEC), 0.90; exchangeable Ca, 0.85; clay content, 0.77; silt content, 0.77 exchangeable Mg, 0.76; soil pH, 0.72; and K, 0.64. A spectral based definition of “good”, “average” and “poor” soil condition classes provided a basis for an explicitly quantitative case definition of poor or degraded soils. Estimates of probabilities of membership of a sample in a spectral soil condition class presents an approach for probabilistic risk-based assessments of soil condition over large spatial scales. The study concludes that reflectance spectroscopy is rapid and offers the possibility for major efficiency and cost saving, permitting spectral case definition to define poor or degraded soils, leading to better targeting of management interventions.
Article
Geographical information systems could be improved by adding procedures for geostatistical spatial analysis to existing facilities. Most traditional methods of interpolation are based on mathematical as distinct from stochastic models of spatial variation. Spatially distributed data behave more like random variables, however, and regionalized variable theory provides a set of stochastic methods for analysing them. Kriging is the method of interpolation deriving from regionalized variable theory. It depends on expressing spatial variation of the property in terms of the variogram, and it minimizes the prediction errors which are themselves estimated. We describe the procedures and the way we link them using standard operating systems. We illustrate them using examples from case studies, one involving the mapping and control of soil salinity in the Jordan Valley of Israel, the other in semi-arid Botswana where the herbaceous cover was estimated and mapped from aerial photographic survey.
Article
Geostatistics is essential for environmental scientists. Weather and climate vary from place to place, soil varies at every scale at which it is examined, and even man-made attributes - such as the distribution of pollution - vary. The techniques used in geostatistics are ideally suited to the needs of environmental scientists, who use them to make the best of sparse data for prediction, and top plan future surveys when resources are limited. Geostatistical technology has advanced much in the last few years and many of these developments are being incorporated into the practitioner's repertoire. This second edition describes these techniques for environmental scientists. Topics such as stochastic simulation, sampling, data screening, spatial covariances, the variogram and its modeling, and spatial prediction by kriging are described in rich detail. At each stage the underlying theory is fully explained, and the rationale behind the choices given, allowing the reader to appreciate the assumptions and constraints involved.
Article
The spatial variation of soil nutrients in topsoil (0-20 cm) was analyzed using semivariogram in the Zunhua County of Hebei Province, China. The effect on semivariogram with randomly deleted data and kriged estimates using various reduced sample sizes was also analyzed. The semivariograms of available N, total N, available P, organic matter were best described by a spherical model, except for available K, which best fitted a complex structure of exponential model and linear with sill model. The ratio of nugget to total sample variance ranged from 34.4% to 68.4%, indicating the spatial correlation of tested soil nutrients on a large scale was moderately dependent. Among five soil nutrients, available nitrogen and available phosphorus had the shortest spatial correlation range (5 km and 5.5 km), available K had the longest range (25.5 km), whereas total nitrogen and organic matter had intermediate spatial correlation range (14.5 km and 8.5 km). The semivariograms of available N, total N, available P, and organic matter were insensitive to a 50%-60% reduction in original sampling density, while for available K, it is up to 70%. The estimated spatial distributions of total N by kriging, under various reduced sample sizes, all correlated significantly (P = 0.001) with those obtained from original data. The results showed that the semivariogram was a relatively robust tool when used in a large region and sufficient spatial variation information could be retained regardless of a higher deletion proportion of the original data. The original sample data could be reduced by kriging and the estimates showed no loss of spatial information, however, the results may be unreliable unless a clearly identified semivariogram model could be obtained. The results may provide useful information for determining the appropriate sampling densities for these scales of soil survey.
Article
The use of mid-infrared attenuated total reflectance (ATR) spectroscopy enables direct measurement of nitrate concentration in soil pastes, but strong interfering absorbance bands due to water and soil constituents limit the accuracy of straightforward determination. Accurate subtraction of the water spectrum improves the correlation between nitrate concentration and its nu3 vibration band around 1350 cm(-1). However, this correlation is soil-dependent, due mostly to varying contents of carbonate, whose absorbance band overlaps the nitrate band. In the present work, a two-stage method is developed: First, the soil type is identified by comparing the "fingerprint" region of the spectrum (800-1200 cm(-1)) to a reference spectral library. In the second stage, nitrate concentration is estimated using the spectrum interval that includes the nitrate band, together with the soil type previously identified. Three methods are compared for estimating nitrate concentration: integration of the nitrate absorbance band, cross-correlation with a reference spectrum, and principal component analysis (PCA) followed by a neural network. When using simple band integration, the use of soil specific calibration curves leads to determination errors ranging from 5.5 to 24 mg[N]/kg[dry soil] for the mineral soils tested. The cross-correlation technique leads to similar results. The combination of soil identification with PCA and neural network modeling improves the predictions, especially for soils containing calcium carbonate. Typical prediction errors for light non-calcareous soils are about 4 mg[N]/kg[dry soil], whereas for soils containing calcium carbonate they range from 6 to 20 mg[N]/kg[dry soil], which is less than four percent of the concentration range investigated.
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