Volume: 8

Issue: 32


BrJAC Nº 32 is a Special Issue on CHEMOMETRICS devoted to Prof. Ronei Poppi. The Editorial is titled “Analytical Quality by Design” by Prof. Dr. Márcia C. Breitkreitz from University of Campinas, BRA; Interview with Prof. Dr. Anna de Juan Capdevila from University of Barcelona, ESP; Point of View “Past, Present and Future of Multivariate Calibration in Analytical Chemistry” by Prof. Dr. Héctor C. Goicoechea from University of Litoral, ARG; Letter “Multiblock Methods in Analytical Chemistry” by Prof. Dr. Douglas N. Rutledge from Université Paris-Saclay, FRA; 01 Review, 11 Articles and a Feature titled “Chemometrics & Fast Analytics: A New Scenario in Business Intelligence”.

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Analytical Quality by Design

Márcia C. Breitkreitz
Professor at the Institute of Chemistry, University of Campinas, SP, Brazil

“Throughout the 20th century, the concept of ‘Quality by Testing’ started to be replaced by the enhanced approach of Quality by Design.”

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Anna de Juan, an internationally recognized researcher on Chemometrics, spoke to BrJAC

Anna de Juan Capdevila
Associate Professor at the Faculty of Chemistry, University of Barcelona, Spain

“I cannot imagine losing the pleasure of the live winter school of chemometrics…This is the reward of the good education task made by Ronei Poppi…”

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Point of View

Past, Present and Future of Multivariate Calibration in Analytical Chemistry

Héctor C. Goicoechea
Full Professor of Analytical Chemistry/Chemometrics at the University of Litoral, Argentina

“…When MVC was started to be implemented? What is the present state of MVC and what can be expected from the MVC for the near future?...”

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Multiblock methods in Analytical Chemistry

Douglas N. Rutledge
Emeritus Professor at the Université Paris-Saclay, France

“Chemometrics, and multivariate data analysis in particular, has become a significant component of Analytical Chemistry because of the need to have mathematical methods capable of...”

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Multivariate Curve Resolution Alternating Least Squares applied to Chromatographic Data: From the Basics to the Recent Advances
Igor Miranda Santana, Márcia C. Breitkreitz, Licarion Pinto

This revision presents applications of MCR-ALS on chromatographic data. Several critical issues such as data organization, advantages of the modelling, constraints, evaluation of ambiguity and the use for mathematical separation is discussed...

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Data Mining. Machine Learning. Deep Learning. Chemometrics. Definitions, Common Points and Trends (Spoiler Alert: VALIDATE your models!)
José Manuel Amigo

This manuscript brings some light to the definitions of Machine Learning, Data Mining, Artificial Intelligence and Big Data Analysis, defines their application ranges and seeks an application space within the field of analytical chemistry (a.k.a. Chemometrics).

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Digital images and Multivariate Calibration in the Determination of Rheological and Quality Parameters of Wheat Flour
Leticia Darlla Cordeiro, Patricia Valderrama

This work aimed to investigate digital images obtained from an iPhone for the determination of moisture, color, ash, gluten percent, falling number, and alveographic indexes in genuine samples of wheat flour coming from a process of a milling wheat industry. The models were validated by the evaluation of the figures of merit.

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Monitoring Mineral Associated Organic Matter in Tropical Pastures using Near Infrared Spectroscopy
Felipe Bachion de Santana, André Marcelo de Souza, Ronei Poppi, Fabiano Carvalho Balieiro, Mirelly Mioranza, Renato Aragão Ribeiro Rodrigues

This study proposes an analytical methodology based on NIR spectroscopy and partial least squares regression (PLSR) as an alternative for the measurement of stabilized and total soil organic carbon in agricultural production systems.

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Fast High-Resolution Mass Spectrometry and Chemometrics for Evaluation of Sensorial Parameters of Commercial Coffee Blends
Victor Gustavo Kelis Cardoso, Guilherme Post Sabin, Leandro Wang Hantao

This study presents a fast method to estimate sensory parameters of commercial capsules of roasted coffee using FIA–HRMS as an alternative to traditional sensory analysis, which is a laborious and subjective method.

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The use of Chemometrics to Discriminate Sample Adulteration in Different Levels: the case of Peruvian Maca
Heloísa de Carvalho Rodrigues, Hellen Fernanda da Silva Paulino, Patrícia Valderrama, Paulo Henrique Março

This study aimed to use chemometrics as a tool to allow for NIR spectroscopy to detect adulteration in Peruvian maca powder.

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Raman Imaging and Chemometrics Evaluation of Natural and Synthetic Beeswaxes as Matrices for Nanostructured Lipid Carriers Development
Hery Mitsutake, Gustavo Henrique Rodrigues da Silva, Lígia Nunes de Morais Ribeiro, Eneida de Paula, Ronei Poppi, Douglas Neil Rutledge, Márcia Cristina Breitkreitz

The objective of this work was to evaluate the structural transformations and miscibility between synthetic and natural beeswaxes and copaiba oil using Raman mapping and chemometrics.

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Correlating Comprehensive Two-dimensional Gas Chromatography Volatile Profiles of Chocolate with Sensory Analysis
Fabio Augusto, Luciana Fontes Oliveira, Soraia Cristina Gonzaga Neves Braga, Ronei Poppi

In this work, the volatile fraction of commercial chocolate samples was isolated by HS-SPME an analyzed by GC×GC-MS; the so-called “chocolate flavor” sensorial attribute of these samples was previously determined by Optimized Descriptive Profile.

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Fingermarks Analysis by Fourier Transform Infrared Microscopy (μ-FTIR) Using Chemometric Tools
Marina González, Kristiane de Cássia Mariotti, Jez Willian Batista Braga, Marco Flôres Ferrão, Renata Pereira Limberger

The temporal estimation of the fingermarks deposition at crime scenes was done by a developed method of fingermark analysis by μ-FTIR using chemometric tools for time separation in a six-day aging study.

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Rapid Quantification of the Palm Kernel Biokerosene Content in Mixtures with Aviation Kerosene using MIR Spectroscopy and Multivariate Regression by PLS
Ademar Domingos Viagem Máquina, Maria Teresa Carvalho Ferreira, Edvando Souza Teles, Douglas Queiroz Santos, Waldomiro Borges Neto

An alternative methodology was developed to monitor the biokerosene content of palm kernel in blend with kerosene using medium infrared spectroscopy associated with partial least squares (PLS).

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Soft Modelling of the Photolytic Degradation of Moxifloxacin Combining Surface Enhanced Raman Spectroscopy and Multivariate Curve Resolution
Mónica Benicia Mamián-López, Ronei J Poppi

In this work, the high amount of structural information stored in SERS spectra and its ability to reach extremely low limit of detection values were combined with powerful chemometric tools to model and study the possible intermediates compounds in the photolytic degradation of moxifloxacin.

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Experimental Design to Improve Dopamine Electrochemical Detection Using Carbon Paste Electrodes
Soraya Adriane Blum, Felipe Zahrebelnei, Noemi Nagata, Valtencir Zucolotto, Luiz Henrique Capparelli Mattoso, Christiana Andrade Pessoa, Jarem Raul Garcia, Karen Wohnrath

In this study, the preparation of carbon paste electrodes for the electrochemical detection of dopamine, with emphasis on the use of carbon black modified with conducting polymers is described.

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Chemometrics & Fast Analytics: A New Scenario in Business Intelligence
Guilherme Post Sabin; Leandro Wang Hantao; Jane Kelly Finzi; Luiz Felipe Merenholz de Aquino; Nadir Hermes, Cleber Oliveira Soares

We are in the world of information. Data intelligence is the great asset of our time and it will be no different in our area of expertise. Analytical chemistry, driven by chemometrics, will follow the same path and provide unprecedented and essential information for the sustainability of companies.

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Sponsor Reports

Consolidated Analysis of Soil Contaminants – Four-fold Increase in the Sample Throughput with GC-Orbitrap
Aaron Lamb, Dominic Roberts, and Cristian Cojocariu / Thermo Fisher Scientifc

In this report, a consolidated approach for the rapid and cost-effective analysis of sixteen EPA PAHs, seven marker PCBs, three oxyPAHs, ten methylPAHs, and nine NSO-PAHs in soil samples using a sensitive HRMS instrument was employed.

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Overcome Unexpected Interferences and Accelerate Environmental Analysis using Triple Quadrupole ICP-MS
Bhagyesh Surekar and Daniel Kutscher / Thermo Fisher Scientifc

The goal of this study was to highlight the benefits of triple quadrupole ICP-MS for the analysis of elemental contaminants in waters, waste, soils, and sediments.

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Utilizing Direct Mercury Analysis for Mercury Detection in Botanical Extracts, Vitamins, Minerals and Dietary Supplements

Testing of nutraceutical products for heavy metals has gained tremendous attention, and the low level limits in these products makes the analysis particularly challenging. Direct mercury analysis, as described by EPA 7473, is an alternative method to traditional techniques that requires no sample prep and delivers results in as little as 6 min per sample.

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Sponsor Releases

Orbitrap Exploris GC Mass Spectrometer – Expanding Analytical Power with Simplicity

As one of the next-generation Thermo Scientific™ mass spectrometers, the Orbitrap Exploris GC MS brings together exceptional levels of mass resolution, sensitivity, speed, and linear dynamic range without detector saturation to deliver accurate results even for your most challenging samples.

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Thermo Scientific iCAP RQ ICP-MS – Simplicity, Productivity and Robustness for Routine Labs in Agribusiness

The simultaneously determination of all elements of interest in a wide range of agricultural and food samples can be done efficiently and quickly by this innovative single quadrupole ICP-MS.
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Save Time — Go Direct for Mercury Analysis

The challenges in mercury determination, as tedious sample prep or the mercury analysis steps causing memory effect, are well known.
The Milestone DMA-80 mercury determination system can analyze any matrix without any pre-treatment or chemical additions in as few as 6 min in full compliance with EPA method 7473.

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Pittcon 2022: Finally a Chance to Collaborate in Person

Reconnect with colleagues, feel the instruments, and experience the sights. Celebrate bringing together a world of knowledge to impact, enrich, and inspire the future of science. March 5-9, 2022, Georgia World Congress Center, Atlanta, GA USA.

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SelectScience® Pioneers online Communication and Promotes Scientific Success

SelectScience® informs through Editorial, Q&A and Application Articles, Featured Topics, Event Coverage, Video and Webinars.

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CHROMacademy is the leading provider of eLearning for analytical science

For over 10 years, CHROMacademy has increased knowledge, efficiency and productivity across all applications of chromatography.

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