Rapid estimation of rate constants using on-line SW-NIR and trilinear models

Towards Rapid and Unique Curve Resolution of Low-Field NMR Relaxation Data: Trilinear SLICING versus Two-Dimensional Curve Fitting

“…In their first application, Windig and Antalek applied the method to perform exponential curve resolution of first-order reaction kinetics (C = C 0 · e −k·t ) as monitored by high-resolution NMR at the process line at KODAK (U.S.). Since the first publication of DECRA, several authors have applied the algorithm or modifications of it in a series of applications such as multivariate image analysis based on magnetic resonance images (14-17) short-wavelength near infrared analysis (18), UV-VIS (19,20), and solid state NMR and mid-infrared (21). Common to these applications is the step of generating the three-way data array based on a measured twoway matrix, whereas different algorithms are used to perform the deconvolution.…”

Reply to ‘Comment on a recently proposed resampling method’

“…For convenience it is assumed that there are three absorbing species, as was the case in the original publications [2,3]. The matrix E contains the errors.…”

“…In some cases, rewriting the problem allows for the use of GRAM [3,4]. In all cases it is of interest to assess the quality of the estimated rate constants, e.g.…”

“…A jackknife procedure to calculate variances of estimated rate constants was introduced by Bijlsma et al [2,3]. As Faber [5] pointed out correctly, there were some errors in the formulae used for calculating the jackknife variances, which can easily be corrected.…”

Constrained least squares methods for estimating reaction rate constants from spectroscopic data

“…Different techniques such as target testing (TT) [1], global analysis [2±4], Kalman filter [5,6], traditional curve-fitting (TCF)-based techniques [7±12], curve resolution [13±17] and threeway analysis [16,18,19] are used to obtain unknown reaction rate constants from spectral data of chemical reactions. All these methods except TCF are multivariate methods which can deal with the presence of spectral overlap.…”