Strategies for qualitative and quantitative analyses with mass spectrometry-based electronic noses

Pavón, José Luis Pérez; Sánchez, Miguel del Nogal; Pinto, Carmelo Garcı́a; Laespada, María Esther Fernández; Cordero, Bernardo Moreno; Peña, Armando Guerrero

doi:10.1016/j.trac.2005.09.003

Cited by 82 publications

(56 citation statements)

References 74 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For quality control of the results obtained by the different regression procedures studied, the graphical representation of the residuals and the value of the root mean square error of prediction (RMSEP) calculated according to equation (2.4) were used, 4) where C i is the actual concentration of a compound in sample i,Ĉ i is its estimated concentration and n is the number of samples. Furthermore, because the present work will deal with highcollinearity data matrices, correlation matrices were also calculated.…”

Section: (D) Multivariate Regression Proceduresmentioning

confidence: 99%

“…In agreement with previous studies [1,25], four chemotypes were distinguished (figure 2a). The number of samples clustered in each of these chemotypes, together with their characteristic compounds and relative concentrations, is summarized in table 4. As can be seen, the first chemotype is dominated by geraniol (22%) and geranyl acetate (42%), the second one by linalool (60%), in the third one the main compounds are the aromatics thymol (49%) and carvacrol (17%), and in the fourth chemotype α-terpineol (19%) and α-terpinyl acetate (55%) are the major components.…”

Section: (I) Direct Thermal Desorption-gas Chromatography-mass Spectrmentioning

confidence: 99%

“…However, the number of contributions addressing quantitative analysis is much more limited, papers usually addressing the quantitation of a limited number of target compounds [7,13,16]. Strategies for compensating for the effect of temporal instability of mass spectral fingerprints, which are critical to achieve precise quantitation with MS sensors, have also been reviewed by Pérez Pavón et al [4]. However, other factors noticeably affecting quantitative results such as data processing have not been comprehensively evaluated yet.…”

Section: Introductionmentioning

confidence: 99%

“…[4,6,17]. Among them, PCR and PLSR have become the most popular as they are easy-to-use approaches available from different statistical packages and whose mathematical basis is well known [18][19][20].…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Comprehensive evaluation of direct injection mass spectrometry for the quantitative profiling of volatiles in food samples

Lebrón-Aguilar

Soria

Quintanilla-López

2016

Phil. Trans. R. Soc. A.

View full text Add to dashboard Cite

Although qualitative strategies based on direct injection mass spectrometry (DIMS) have recently emerged as an alternative for the rapid classification of food samples, the potential of these approaches in quantitative tasks has scarcely been addressed to date. In this paper, the applicability of different multivariate regression procedures to data collected by DIMS from simulated mixtures has been evaluated. The most relevant factors affecting quantitation, such as random noise, the number of calibration samples, type of validation, mixture complexity and similarity of mass spectra, were also considered and comprehensively discussed. Based on the conclusions drawn from simulated data, and as an example of application, experimental mass spectral fingerprints collected by direct thermal desorption coupled to mass spectrometry were used for the quantitation of major volatiles in Thymus zygis subsp. zygis chemotypes. The results obtained, validated with the direct thermal desorption coupled to gas chromatography–mass spectrometry method here used as a reference, show the potential of DIMS approaches for the fast and precise quantitative profiling of volatiles in foods. This article is part of the themed issue ‘Quantitative mass spectrometry’.

show abstract

Section: (D) Multivariate Regression Proceduresmentioning

confidence: 99%

Section: (I) Direct Thermal Desorption-gas Chromatography-mass Spectrmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Comprehensive evaluation of direct injection mass spectrometry for the quantitative profiling of volatiles in food samples

Lebrón-Aguilar

Soria

Quintanilla-López

2016

Phil. Trans. R. Soc. A.

View full text Add to dashboard Cite

show abstract

“…The ChemSensor technique is based on a gas chromatographymass spectrometry (GCMS) (Pérez Pavón et al, 2006;LópezFeria et al, 2008;Marsili 2011). This technique uses the mass fragment abundances m / z (mass / charge) from 40 to 500 performing on a set of true variables which represent a unique, featured fingerprint for each sample.…”

Section: Description Of the Analysis Using The Chemsensormentioning

confidence: 99%

Classification of Iberian pigs according to intensive feeding by chemsensor

Carrasco¹,

Duque²

2013

Grasas y Aceites

View full text Add to dashboard Cite

RESUMEN Clasificación de cerdos ibéricos en función de su alimentación mediante ChemSensorLa calidad de la carne de cerdo está muy relacionada con la alimentación que ha tenido en su fase de cebo, por lo que se están desarrollando métodos analíticos que determi nen la misma. Entre ellos se encuentra el ChemSensor o Sensor químico que incorpora análisis multivariante a la tec nología de cromatografía de gases con detector de masas. Esta técnica permite agrupar alimentos por similitudes y me diante un modelo matemático proceder a su clasificación. Mediante un modelo matemático de predicción consigue cla sificar muestras incógnitas y definir la alimentación que ha tenido el cerdo en su fase de engorde. Se han clasificado cerdos de dos campañas y a pesar de obtener una buena clasificación, se ha constatado el grado de dificultad de pre decir la alimentación por el elevado número de clases con templado en la norma como por las propias costumbres de los ganaderos en sus técnicas productivas así como la varia bilidad de los piensos utilizados. Reducir el número de clases a bellota y pienso, ayudaría a clarificar el mercado del cerdo ibérico. PALABRAS CLAVE: Alimentos -Análisis multivariante -Cerdo -ChemSensor -Clasificación -Cromatografía de gases-masas -Jamón. SUMMARY Classification of Iberian pigs according to intensive feeding by chemsensorPork quality is highly dependent on intensive feeding during the fattening step. For that reason a large number of analytical methods are continuously being developed to evaluate it. Among them is the ChemSensor method which comprises a multivariate analysis in a gas chromatograph with a mass spectrometry detection device. This technique affords a feeding grouping of similar features, leading to a classification of meat quality. Using a mathematical predictive model for new, unknown samples the right classification is achieved as well as the type of intensive feeding used during the fattening of pigs. Pigs from two campaignes have been classificated with good results, although a certain difficulty in prediction was found due to the excessively large number of classes stated in the official Quality Iberian Standards, and the customs of the farmers themselves in relation with the handling of animals and the intensive feeding provided. Narrowing the number of classes down to two, "Bellota" and "Pienso", would contribute to a better understanding in the Iberian pig market.

show abstract

Mass Spectrometry‐Based Electronic Nose for Bioanalysis

Pavón

Sánchez

Ferreira

et al. 2017

Encyclopedia of Analytical Chemistry

View full text Add to dashboard Cite

The process used to solve many analytical problems involves obtaining information on isolated compounds. Sample treatment is the costliest and most time‐consuming part of the process and a frequent source of errors. However, sometimes it is not necessary to obtain information on individual compounds and profile signals are enough to make decisions. Here, electronic noses (e‐noses) are considered within the possibilities of non‐separative methods and specifically, electronic nose based on mass spectrometry (MS) in the bioanalysis field are discussed. These instrumental configurations are very attractive since sample treatment is eliminated or reduced and no chromatographic steps are required. Chemometric techniques are needed to extract the information from the signals. Endogenous volatile compounds provide important information about the state of the health of an individual and they can be analyzed with a MS‐based electronic nose. Their use in disease detection is, basically, the adaptation of an ancient practice in medicine. In this work the main instrumental configurations based on this approach and some applications in the bioanalysis field considering noninvasive biological fluids are described.

show abstract

Strategies for qualitative and quantitative analyses with mass spectrometry-based electronic noses

Cited by 82 publications

References 74 publications

Comprehensive evaluation of direct injection mass spectrometry for the quantitative profiling of volatiles in food samples

Comprehensive evaluation of direct injection mass spectrometry for the quantitative profiling of volatiles in food samples

Classification of Iberian pigs according to intensive feeding by chemsensor

Mass Spectrometry‐Based Electronic Nose for Bioanalysis

Contact Info

Product

Resources

About