scholarly journals Multivariate calibration leverages and spectralF-ratios via the filter factor representation

2010 ◽  
pp. n/a-n/a ◽  
Author(s):  
Erik Andries ◽  
John H. Kalivas
Keyword(s):  
Multivariate Calibration ◽  
Factor Representation

Quantitative prediction of a functional ingredient in apple using Raman spectroscopy and multivariate calibration analysis

2021 ◽  
Vol 127 (6) ◽  
Author(s):  
Shinsaku Tsuyama ◽  
Akinori Taketani ◽  
Takeharu Murakami ◽  
Michio Sakashita ◽  
Saki Miyajima ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Multivariate Calibration ◽  
Quantitative Prediction ◽  
Functional Ingredient

scholarly journals Rapid tannin profiling of tree fodders using untargeted mid-infrared spectroscopy and partial least squares regression

Plant Methods ◽  
2021 ◽  
Vol 17 (1) ◽  
Author(s):  
Jordi Ortuño ◽  
Sokratis Stergiadis ◽  
Anastasios Koidis ◽  
Jo Smith ◽  
Chris Humphrey ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Least Squares ◽  
Partial Least Squares ◽  
Partial Least Squares Regression ◽  
Multivariate Calibration ◽  
Plant Ecology ◽  
Coefficient Of Determination ◽  
Least Squares Regression ◽  
Mid Infrared ◽  
Mid Infrared Spectroscopy

Abstract Background The presence of condensed tannins (CT) in tree fodders entails a series of productive, health and ecological benefits for ruminant nutrition. Current wet analytical methods employed for full CT characterisation are time and resource-consuming, thus limiting its applicability for silvopastoral systems. The development of quick, safe and robust analytical techniques to monitor CT’s full profile is crucial to suitably understand CT variability and biological activity, which would help to develop efficient evidence-based decision-making to maximise CT-derived benefits. The present study investigates the suitability of Fourier-transformed mid-infrared spectroscopy (MIR: 4000–550 cm−1) combined with multivariate analysis to determine CT concentration and structure (mean degree of polymerization—mDP, procyanidins:prodelphidins ratio—PC:PD and cis:trans ratio) in oak, field maple and goat willow foliage, using HCl:Butanol:Acetone:Iron (HBAI) and thiolysis-HPLC as reference methods. Results The MIR spectra obtained were explored firstly using Principal Component Analysis, whereas multivariate calibration models were developed based on partial least-squares regression. MIR showed an excellent prediction capacity for the determination of PC:PD [coefficient of determination for prediction (R2P) = 0.96; ratio of prediction to deviation (RPD) = 5.26, range error ratio (RER) = 14.1] and cis:trans ratio (R2P = 0.95; RPD = 4.24; RER = 13.3); modest for CT quantification (HBAI: R2P = 0.92; RPD = 3.71; RER = 13.1; Thiolysis: R2P = 0.88; RPD = 2.80; RER = 11.5); and weak for mDP (R2P = 0.66; RPD = 1.86; RER = 7.16). Conclusions MIR combined with chemometrics allowed to characterize the full CT profile of tree foliage rapidly, which would help to assess better plant ecology variability and to improve the nutritional management of ruminant livestock.

Classification of Alloys with an Artificial Neural Network and Multivariate Calibration of Glow-Discharge Emission Spectra

1991 ◽  
Vol 45 (10) ◽  
pp. 1706-1716 ◽  
Author(s):  
Mark Glick ◽  
Gary M. Hieftje
Keyword(s):  
Neural Network ◽  
Neural Networks ◽  
Glow Discharge ◽  
Multivariate Calibration ◽  
Emission Spectra ◽  
K Nearest Neighbor ◽  
The Neural Network ◽  
Calibration Sets ◽  
Artificial Neural

Artificial neural networks were constructed for the classification of metal alloys based on their elemental constituents. Glow discharge-atomic emission spectra obtained with a photodiode array spectrometer were used in multivariate calibrations for 7 elements in 37 Ni-based alloys (different types) and 15 Fe-based alloys. Subsets of the two major classes formed calibration sets for stepwise multiple linear regression. The remaining samples were used to validate the calibration models. Reference data from the calibration sets were then pooled into a single set to train neural networks with different architectures and different training parameters. After the neural networks learned to discriminate correctly among alloy classes in the training set, their ability to classify samples in the testing set was measured. In general, the neural network approach performed slightly better than the K-nearest neighbor method, but it suffered from a hidden classification mechanism and nonunique solutions. The neural network methodology is discussed and compared with conventional sample-classification techniques, and multivariate calibration of glow discharge spectra is compared with conventional univariate calibration.

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