Stacked PLS for calibration transfer without standards

Abstract

aWe report the successful application of stacked partial least-squares (SPLS) regression for direct application of multivariate calibration models to data from a secondary spectrometer, without use of any calibration transfer. Unlike a conventional calibration that requires transfer methods which need measurement of a set of transfer samples to make useful predictions from data obtained on a secondary instrument, SPLS regression can be used to generate regression models with good predictive power on both primary and secondary instruments. Results of direct application of SPLS to lake sediment data without use of any transfer standards show predictive results comparable to those obtained from conventional PLS calibration followed by a model updating (MUP) step. We also demonstrate the use of calibration MUP applied to stacked PLS regression, which further minimizes local differences between two instruments.

Dual-Domain Calibration Transfer Using Orthogonal Projection

“…Calibration transfer results using numerous methods on this data set are reported elsewhere. 20,25 All wavelet transform calculations were performed using Matlab via the Wavelet toolbox and PLS calibrations were performed in R via the pls package. All calculations were performed on a 2.66 GHz Intel Core 2 Duo processor.…”

Integrated Advanced Reciprocating Internal Combustion Engine System for Increased Utilization of Gaseous Opportunity Fuels

“…The following is a program developed in R statistical software, which can be used for processing the spectral data using various calibration models. The code will be modified to implement several variations of the principal components regression (PCR) and the partial least squares (PLS) methods proposed in the literature [5][6][7][8][9][10][11][12]. The results of all these methods will be compared against conventional PCR/PLS and GC measurements to select the best method for our purpose.…”

Modular Breath Analyzer (MBA): Introduction of a Breath Analyzer Platform Based on an Innovative and Unique, Modular eNose Concept for Breath Diagnostics and Utilization of Calibration Transfer Methods in Breath Analysis Studies

“…For example, the following approach [ 58 ]: (i) no standardization (feature selection, calibration model extension (CME) by including samples from multiples instruments, special pretreatments like orthogonal signal correction (OSC) [ 59 ]); (ii) adjusting the output of the calibration model to be used by other instruments, such as the simple univariate slope and bias correction (SBC) [ 60 ]; (iii) transforming measurements from slave instruments so that they resemble measurements from the master instrument using direct standardization (DS) and piecewise direct standardization (PDS) [ 61 , 62 ] and (iv) removing differences between instruments that are orthogonal to the calibration model [ 63 ]. Indeed, PDS has shown good results and is considered by many to be a reference for novel techniques [ 64 , 65 , 66 , 67 , 68 , 69 ].…”