Ana Herrero

Ana Herrero
Universidad de Burgos | UBU · Department of Chemistry

About

63
Publications
6,481
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1,058
Citations
Citations since 2017
16 Research Items
338 Citations
20172018201920202021202220230102030405060
20172018201920202021202220230102030405060
20172018201920202021202220230102030405060
20172018201920202021202220230102030405060

Publications

Publications (63)
Article
Full-text available
A new multi-factor multi-objective strategy to approach the joint assessment of the effect of six experimental factors in the determination by head space-solid phase microextraction-gas chromatography-mass spectrometry (HS-SPME-GC-MS) of eight different additives commonly used in the plastic packaging manufacturing is proposed in this work. Five HS...
Article
This paper reports on the difficulties encountered when developing an analytical method for ultra-trace determination, in a complex matrix, of plastic additive residues which are ubiquitous in the laboratory. The simultaneous qualitative and quantitative determination of an antioxidant (2,6-di-tert-butyl-4-methyl-phenol, BHT), an UV stabilizer (ben...
Article
Inside the framework of Analytical Quality by Design, a model-based approach has been developed and used to identify operating conditions (control method parameters) related to the composition and flow rate of the mobile phase for a liquid chromatographic determination with preset quality characteristics. The approach starts by defining these desir...
Article
The growing demand for controls of foodstuffs, personal care products, medicines and the environment is unquestionable, as well as a better understanding of the toxicity of chemical products. This causes a growing need to propose methods of analysis for the unequivocal identification and quantification of analytes in complex samples. Several offici...
Article
The maintenance of the cold chain is essential to ensure foodstuff conformity and safety. However, gaps in the cold chain may be expected so designing analytical methods capable to detect cold chain breaks is a worthwhile issue. In this paper, the possibility of using the amount of nine biogenic amines (BAs)determined in Thunnus albacares by HPLC-F...
Article
Ceratonia siliqua by‐products and seven seaweeds were analysed as flour ingredients for development of functional breads. Results showed that carob presented significant high levels in total phenol (TP) compared to seaweeds and those were especially high (99.71 µmol GAE/g) in peel seed. Among analysed seaweeds, Himanthalia elongata was the one with...
Article
The impact that the presence of nanoparticles in food can have on the migration from food contact materials (FCMs) of substances, which occurrence in foodstuffs is regulated, is posed in this paper through a case-study. Migration of bisphenol A (BPA) from polycarbonate glasses into aqueous food simulant B (3% acetic acid, w/v) and simulant D1 (50%...
Article
A new multiway/multivariate approach is proposed to study and model the spoilage of swordfish with time and temperature of storage through the profiles of putrescine, spermidine, histamine, tyramine, tryptamine, cadaverine, spermine, and 2-phenylethylamine. The evolution of these biogenic amines in food is a complex process that cannot be character...
Article
A new strategy to approach multiresponse optimization in conjunction to a D-optimal design for simultaneously optimizing a large number of experimental factors is proposed. The procedure is applied to the determination of biogenic amines (histamine, putrescine, cadaverine, tyramine, tryptamine, 2-phenylethylamine, spermine and spermidine) in swordf...
Article
An antioxidant gluten-free cracker snack was developed through the inclusion of carob by-products (germ and seed peel). The levels of formulation of these two novel ingredients were optimized through their effect on nutritional, physicochemical, sensory and antioxidant parameters of the final product. The results showed that both ingredients affect...
Article
Numerous research activities generate data that are organized as a three-way tensor, which can be described with PARAFAC. This chapter starts by briefly describing the PARAFAC model and the properties that support its practical utility. Besides, two alternative models are presented, PARAFAC2 and Tucker3, which are useful when the data are inconsist...
Article
ABSTRACT An antioxidant gluten-free cracker snack was developed through the inclusion of carob by-products (germ and seed peel). The levels of formulation of these two novel ingredients were optimized through their effect on nutritional, physicochemical, sensory and antioxidant parameters of the final product. The results showed that both ingredien...
Article
An 'ad-hoc' experimental design to handle the robustness study for the simultaneous determination of dichlobenil and its main metabolite (2,6-dichlorobenzamide) in onions by programmed temperature vaporization-gas chromatography-mass spectrometry (PTV-GC-MS) is performed. Eighteen experimental factors were considered; 7 related with the extraction...
Article
This paper presents, on the one hand, the study of the influence of the pH of the medium on the determination of bisphenol F (BPF), bisphenol A (BPA) and their corresponding diglycidyl ethers (BFDGE and BADGE, respectively) by GC-MS after a solid-phase extraction step, using BPA-d16 as internal standard and Parallel Factor Analysis (PARAFAC) decomp...
Article
Bisphenol A (BPA), bisphenol F (BPF) and their corresponding diglycidyl ethers (BADGE and BFDGE) are simultaneously determined using a programmed-temperature vaporizer-gas chromatography/mass spectrometry (PTV-GC/MS) system. BPA is used in the production of polycarbonate (PC), whereas BADGE and BFDGE are for manufacturing epoxy resins. Several food...
Article
The determination of triazines in oranges using a GC-MS system coupled to a programmed temperature vaporizer (PTV) inlet in the context of legislation is performed. Both pretreatment (using a Quick Easy Cheap Effective Rugged and Safe (QuEChERS) procedure) and injection steps are optimized using D-optimal experimental designs for reducing the exper...
Article
Non-intentionally added substances (NIASs) are usually detected by acquiring mass spectra in full scan mode and then identifying the compounds corresponding to the unexpected peaks. High-resolution mass spectrometry detectors are frequently used, but this does not solve the problem that an NIAS can contribute to the abundance at m/z ratios that cor...
Article
Screening methods are used to detect the presence of a substance or class of substances at the level of interest and are specifically designed to avoid false compliant results. They should allow the running of a high number of samples per day at a low cost under routine conditions. In this work, a rapid and simple method for the screening of six su...
Chapter
Every day millions of analytical determinations are made in thousands of laboratories all around the world. These measurements are necessary for evaluating merchandise in the commercial interchanges, supporting health care, nourishing security, quality control of water and the environment, characterization of raw materials and manufactured products...
Article
The determination of tetracycline by fluorescence spectrophotometry in complex matrices has some difficulties, because the presence of other compounds in the matrix affects the analytical signal. In this work, the effect of some inorganic species that are present in whey milk on the fluorescence signal of tetracycline is studied using a D-optimal e...
Article
A sensitive and cheap FIA, with amperometric detection, analytical procedure is developed in this paper to determine sulfadiazine, sulfamethazine and sulfamerazine in milk. A multicriteria optimization based on the use of a desirability function is used for optimizing two analytical responses (peak height and its variability) since single-objective...
Article
The fluorimetric determination of tetracycline is usually carried out in the presence of some metals that, through the formation of a complex with this antibiotic, enhance its fluorescence emission, giving more sensitive determination methods. It is well established that magnesium is one of these metals. However, it is possible that higher signals...
Article
The validation of an analytical procedure means the evaluation of some performance criteria such as accuracy, sensitivity, linear range, capability of detection, selectivity, calibration curve, etc. This implies the use of different statistical methodologies, some of them related with statistical regression techniques, which may be robust or not. T...
Article
An alternative to the use of desirability function for optimising multiple responses is proposed. Instead of defining a compromise among responses to find a region of experimental conditions by one-dimensional optimisation of the so-called desirability function, the proposal is to directly study the problem in its real nature as a vectorial optimis...
Article
A set of laboratory practices is proposed in which evaluation of the quality of the analytical measurements is incorporated explicitly by applying systematically suitable methodology for extracting the useful information contained in chemical data. Non-parametric and robust techniques useful for detecting outliers have been used to evaluate differe...
Article
Multicriteria optimization, widely used in engineering, does not much used in the optimization of analytical signals. The aim of this paper is to show the usefulness of the desirability function to optimize instrumental responses obtained in instrumental analysis. The simultaneous optimization of a signal and of its variability is a generic questio...
Article
A strategy for constructing a global multivariate calibration model that includes calibration samples measured over time on different days is developed and applied in electroanalysis. Both synthetic and real samples (tap, extracted and river water) are analyzed by differential-pulse anodic stripping voltammetry, showing the suitability of the globa...
Article
The aim of this work is to optimise the multivariate signal obtained by means of a continuous flow system with electrochemical detection when three phenolic compounds (2,4-dimethylphenol, phenol and 4-nitrophenol) are analysed. Firstly, an experiment is carried out according to a central composite design for the factors percentage of methanol and p...
Article
Analytical techniques based on soft multivariate calibrations (as those which provide first and second order analytical signals necessarily are) remain outside the field of application of the ISO norms related to capability of detection. In this work, a complete solution for the problem of applying ISO norm 11843 to soft calibration (for instance,...
Article
This work analyses some partial least squares regression (PLSR) problems that can conceptually be improved. The result is the incorporation, in the classical PLSR algorithm, of a weighting stage giving rise to partial least squares with weighted loadings (WL-PLS) algorithm. Then some studies with real data have been done to evaluate its performance...
Article
A new approach to the multivariate sensitivity concept based on the determination of the capability of discrimination of a method of analysis is shown. Thus the analytical sensitivity is defined in this work by the analyte concentration that a analytical method is able to discriminate, which implies the estimation of the ‘false noncompliance’ and ‘...
Article
A procedure is proposed in which the determination of hydroquinone using a flow injection system with electrochemical detection is described. Size and coefficient of variation of the signal are optimised by a desirability function and a central composite design. The robustness of the optimum reached in the optimisation step is evaluated by means a...
Article
A procedure to evaluate the robustness of an analytical method when there are changes in some experimental variables, when using multivariate calibration, is proposed. The procedure consists of analysing the root mean square error of prediction (RMSEP) as a response to a Plackett-Burman experimental design, through which the influence of several ex...
Article
A new methodology is proposed based on a neural network to determine the detection capability of an analytical procedure, in complex matrices, with the evaluation of the probability of false detection, α, and false nondetection, β, according to the ISO norms. This methodology is designed for first or greater order signals for which there is current...
Article
A procedure to evaluate the capability of detection of a second-order analytical technique to determine an analyte in presence of an interferent has been proposed taking into account α and β errors in a similar way as ISO norms indicate for the univariate analytical methods. The potentiality of spectroelectrochemistry as a quantitative three-way te...
Article
A method is proposed for the simultaneous determination of phenolic compounds in continuous flow with electrochemical detection. This detector has high sensitivity and was used in the scan mode such that complete voltammograms were obtained which were then analysed using multivariate regression techniques (partial least squares, PLS). Likewise, giv...
Article
Given a nominal concentration, in order to know the behaviour of an analytical procedure in samples with similar concentrations, the minimum discriminable concentration is defined as the smallest concentration of the analyte in a sample which can be distinguished, with probability 1−β, from the nominal value. This definition generalises the concept...
Article
Two different standardization procedures have been applied in order to minimize the experimental effort necessary to determine copper in presence of iron by differential pulse anodic stripping voltammetry. The significant matrix interference caused by iron in the voltammetric determination of copper has been successfully solved by using partial lea...
Article
A genetic algorithm (GA) is successfully applied as a variable selection method in the multivariate analysis with partial least squares (PLS) regression of several polarographic and stripping voltammetric data sets, where different interferences are present (coupled reactions, formation of intermetallic compounds, overlapping signals and matrix eff...
Conference Paper
Different robust statistical methodologies are applied to the evaluation of the repeatability and concentration-different intermediate precision expected in several procedures (polarographic and spectroscopic determinations with univariate and multivariate analysis of data) used in the determination of benzaldehyde at different concentrations betwe...
Conference Paper
Chemometrics has become one of the most wide-spread and important tools in the teaching of Analytical Chemistry over the last years. Chemometrics is useful for analysing large amounts of data and for making reasonable decisions in cases of uncertainty. This tool should be used in close conjunction with chemical knowledge of the task being studied....
Article
A partial least squares (PLS) regression has been used to carry out the simultaneous determination of PbII, SnIV and CdII by differential pulse polarography (DPP) because overlapping peaks exist. But this multivariate regression requires the measurement of a large number of calibration samples, so a standardization procedure, the piecewise direct s...
Article
With the aim of carrying out a calibration transfer for routine analysis, partial least squares (PLS) regression was successfully applied to simultaneously determine thallium and lead by stripping voltammetry when an interfering background current is present. The presence of a significant blank signal that overlaps the thallium peak, together with...
Article
The application of calibration transfer methods has been successful in combination with near-infrared spectroscopy or fluorescence spectroscopy for prediction of chemical composition. One of the methods developed that provides accurate performance is the piecewise direct standardization method (PDS), which in this paper is applied to transfer from...
Article
The polarographic determination of benzaldehyde was carried out in a wide range of pH values using partial least squares (PLS) regression to analyse signals obtained as a result of complex processes. In the electrochemical reduction of benzaldehyde at mercury electrodes, several chemical (proton transfer and dimerization) and electrochemical reacti...
Article
A linear relationship between certain physicochemical measurements and sensory evaluation of the colour of young red Rioja wines has been constructed. Among these physicochemical measurements, different variable selection procedures based on genetic algorithms and decision trees, showed that it suffices to take into account the CieLab parameters. W...
Article
The modelling of the colour of young red wine of Denomination of Origin Rioja has become an issue of great practical importance. A UNEQ multivariate classification model for two categories (accepted wines and rejected wines), a partial least squares (PLS) model for the prediction of the value of the colour grading assigned by wine tasters and a mul...
Article
Robust regression by least median squares, LMS, which is able to determine linear tendency provided that at least 50% of the experimental points comply with this tendency, has been applied to data from various titrations. The procedure based on the LMS regression provides an objective criterion for the determination of the end point; it can be repr...
Article
MSALV, multiple standard addition with latent variables, is a new method designed to overcome the difficulties presented by the determination of an analyte in a complex sample in which equilibria exist whose displacement may alter the response of the sensors when the analyte is added in a multiple addition. MSALV has been used to quantify the Cu co...
Article
Differential-pulse anodic stripping voltammetry with a mercury microelectrode was used for the determination of copper with ethylenediaminetetraacetic acid as complexing agent. Interactions between analytical factors and their optimal levels were investigated using two factorial designs and the steepest ascent method. The calibration graph, calcula...

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