Hard–soft modeling parallel factor analysis to solve equilibrium processes

As a novel performance, to attempt cinnamic acid derivatives (CAs), including caffeic acid, ferulic acid, and p‐coumaric acid quantification by fluorescence spectroscopy in complex chemical systems with unknown interferences in water, creating second‐order data was demanded. In the present study, α,β‐cyclodextrin (α,β‐CD) inclusion complexes application for second‐order data generation joined with bilinear least squares/residual bilinearization (BLLS/RBL) and parallel factor analysis (PARAFAC) as second‐order calibration methods. In the first step, inclusion complexes formation between CA analytes with α,β‐CDs at the optimized condition was evaluated. The resolution of model compounds was possible in the base to the differences in the fluorescence spectral changes of the inclusion complexes signals of the investigated analytes as a function of CD concentrations opening a new approach for second‐order data generation. In light of these facts, due to severe profiles overlapping between CAs, we propose creating third‐order data for each sample using α and β‐CD media to produce inclusion complexes as a new additional selectivity mode while the obtained data in two media were augmented next. Three‐way arrays were constructed by stacking augmented data in a third way and then analyzed by two powerful second‐order calibration methods (BLLS/RBL and PARAFAC) to get spectral and concentration profiles of CAs as a function of α,β‐CD concentrations. The concentrations were between 0 to 6.0, 0 to 10.0, and 0 to 8.0 mg L−1 for caffeic acid, ferulic acid, and p‐coumaric acid, respectively. The results of both methods are in good agreement, and reasonable recoveries are achieved.

Section: Theorymentioning

confidence: 99%

Using inclusion complexes for achieving second‐order advantage: A novel technique for cinnamic acid derivatives analysis with second‐order calibration methods

Nikpour

Mousavi

Asadollahzadeh

2019

“…In the pH range of 2.2 to 12.0, 39 EEMs of the Pyridoxine were recorded. Data array (emission × excitation × pH) was subjected to the HSPARAFAC analysis with Sajjadi and Abdollahi . More details about the pyridoxine data set were reported .…”

Section: Real Experimentsmentioning

confidence: 99%

Trilinear self‐modeling curve resolution using Borgen‐Rajkó plot

Omidikia

Abdollahi

Kompany‐Zareh

et al. 2019

Modern analytical instruments provide measurement data arrays with full of hidden and redundant information. Multivariate curve resolution (MCR) techniques decompose data set to physic‐chemically meaningful abstract profiles. On the other hand, for such data matrices, Borgen‐Rajkó self‐modeling curve resolution (SMCR) techniques reveal all possible solutions analytically under the minimal assumption. Although Lawton‐Sylvestre (LS) and Borgen methods have been proposed for the non‐negative curve resolution of two‐component and three‐component systems, there is still a great deal of interest to include further restrictions on the Borgen‐Rajkó SMCR. As modern hyphenated analytical instruments produce multiway (eg, three‐way) arrays, multiway analysis (eg, trilinear decomposition) was received much more popularity by chemists. This contribution is decicated to the extension of the Borgen algorithm to the trilinear data sets. The Borgen method incorporating trilinearity constraint is approached in an analogy to the trilinear Lawton‐Sylvester method. The proposed analytical triadic decomposition is applied to the simulated three‐way arrays with full rank and rank overlap (a type of rank deficiency) loadings. Finally, the proposed algorithm is further exemplified with a three‐component spectrofluorimetric study of acid‐base equilibrium of the pyridoxine. Investigating feasible regions of the simulated and experimental three‐component arrays reveal interesting additional information.

“…Abdollahi and Sajjadi studied the rotational ambiguity in PARAFAC analysis . Later, Sajjadi and Abdollahi presented hard–soft modeling PARAFAC analysis to solve equilibrium processes . Hard constraints were introduced to force some or all of the concentration profiles to fulfill an equilibrium model that is refined at each iteration cycle of the optimization process of PARAFAC.…”

Section: Review Of Some Published Materials By Iranian Chemists In DImentioning

confidence: 99%

A perspective on the growth of chemometrics in Iran: a glance into activities between 2005 and 2012

Naseri

Bahram

2013

Although the first publications in the field of chemometrics by Iranian researchers go back nearly 23 years, Iran's chemometrics has experienced significant growth after the year 2000. More than 1500 papers have been published by Iranian chemometricians between 2005 and 2012 which is about seven times more than those published before 2005. The aim of this review is to present a perspective about Iran's chemometrics developments. The role of enthusiastic students, motivated professors, annual workshops, and international collaborations is discussed in this work. After introducing the first papers in each field of chememotrics, the papers published during 2005–2012 were screened, and some of them were introduced. Copyright © 2013 John Wiley & Sons, Ltd.