Peak alignment of NMR signals by means of a genetic algorithm

Forshed, Jenny; Schuppe‐Koistinen, Ina; Jacobsson, Sven P.

doi:10.1016/s0003-2670(03)00570-1

Cited by 197 publications

(176 citation statements)

References 27 publications

Supporting

Mentioning

167

Contrasting

Unclassified

Order By: Relevance

“…In order to correct for these variations, a simple and common approach, spectral binning, has been widely applied. The main disadvantage of binning is loss of spectral resolution, and in order to avoid this problem, more sophisticated alignment tools have been proposed, utilizing varying procedures to determine optimum values for alignment, such as genetic algorithms (FORSHED et al, 2003), partial linear fi t (VOGELS et al, 1996), and correlations (VESELKOV et al, 2009;SAVORANI et al, 2010b). Correlation based alignment methods, such as recursive segment-wise peak alignment (VESELKOV et al, 2009) and interval correlated shifting (icoshift) (SAVORANI et al, 2010b) use the effi cient fast Fourier transform engine to optimize the algorithms to be able to handle large data sets in real time.…”

Section: Data Pre-processing Prior To Chemometric Analysismentioning

confidence: 99%

Trends in the application of chemometrics to foodomics studies

Khakimov¹,

Gürdeniz²,

Engelsen³

2015

Acta Alimentaria

View full text Add to dashboard Cite

There is an ever-increasing trend in advanced food analysis and foodomics to use more and more sophisticated analytical platforms that generate large and complex data structures, which in turn require more and more sophisticated data analysis tools for converting data into information. The choice of multivariate chemometric methods is primarily determined by the design of the study, type of the data, and the conclusions sought. In order to validate multivariate models, scientists are required to have basic chemometric knowledge and to be familiar with the variance structure of the investigated data. This review outlines some of the key aspects of applying common chemometric methods used within foodomics and provides selected examples of current applications. The review aims to provide simple insight into various multivariate methods and to illustrate pros and cons of unsupervised and supervised methods. The main analytical platforms used in foodomics are briefl y discussed from the application point of view and the utilization of the generated data is illustrated. In addition, advanced data pre-processing tools, prior to multivariate analysis, are explained and relevant tools are demonstrated.

show abstract

Section: Data Pre-processing Prior To Chemometric Analysismentioning

confidence: 99%

Trends in the application of chemometrics to foodomics studies

Khakimov¹,

Gürdeniz²,

Engelsen³

2015

Acta Alimentaria

View full text Add to dashboard Cite

show abstract

“…Várias técnicas de alinhamento foram propostas na literatura. Dentre elas encontram-se correlation optimized warping (COW), [10][11][12] dynamic time warping (DTW), 13 parametric time warping (PTW), 14 alinhamento de picos por algoritmos genéticos (PAGA), 15 fuzzy warping (FW) 16 e semi-parametric time warping (STW). O método COW, introduzido por Nielsen et al, 10 é o algoritmo mais popular e eficiente no processo de alinhamento de picos cromatográ-ficos, espectroscópicos e de ressonância magnética nuclear.…”

Section: Introductionunclassified

Uso de perfis cromatográficos de voláteis de cafés arábicas torrados para a diferenciação das amostras segundo o sabor, o aroma e a qualidade global da bebida

Ribeiro¹,

Augusto²,

Ferreira³

et al. 2010

Quím. Nova

View full text Add to dashboard Cite

. In this work, the volatile chromatographic profiles of roasted Arabica coffees, previously analyzed for their sensorial attributes, were explored by principal component analysis. The volatile extraction technique used was the solid phase microextraction. The correlation optimized warping algorithm was used to align the gas chromatographic profiles. Fifty four compounds were found to be related to the sensorial attributes investigated. The volatiles pyrrole, 1-methyl-pyrrole, cyclopentanone, dihydro-2-methyl-3-furanone, furfural, 2-ethyl-5-methyl-pyrazine, 2-etenyl-n-methyl-pyrazine, 5-methyl-2-propionyl-furan compounds were important for the differentiation of coffee beverage according to the flavour, cleanliness and overall quality. Two figures of merit, sensitivity and specificity (or selectivity), were used to interpret the sensory attributes studied.Keywords: solid phase microextraction (SPME); coffee flavor; figures of merit. INTRODUÇÃOO aroma do café torrado é constituído por uma mistura complexa de compostos com poderes odoríferos distintos presentes em diferentes concentrações.1 De acordo com De Maria et al., 2 uma mesma substância volátil pode causar uma sensação odorífica agradável ou desagradável, dependendo de sua concentração no meio e das interações com outros compostos.Atualmente, a qualidade final da bebida do café é determinada pela "prova de xícara", realizada por provadores experientes. Dentre os atributos avaliados por estes profissionais encontram-se a qualidade global, o aroma e o sabor (bebida). Na "prova de xícara", considera-se o atributo "aroma" como a percepção olfativa dos gases liberados da infusão de café torrado e moído, enquanto o "sabor ou bebida" é considerado a combinação de sensações causadas pelos compostos químicos da bebida quando introduzida na boca. O atributo "qualidade global", por sua vez, é a percepção conjunta do sabor, do aroma e de outros atributos avaliados durante a análise.3 Estas definições acrescidas de resultados disponíveis na literatura indicam a elevada relação entre esses três atributos sensoriais da bebida. 4 Embora as pesquisas enfatizem que o aroma do café torrado tem um papel fundamental na qualidade da bebida, sendo considerado por muitos como sua impressão digital, são recentes os trabalhos que visam estabelecer essa relação. [4][5][6][7] Além disso, apenas alguns estudos são baseados na análise quimiométrica de dados cromatográficos com o propósito de tratar conjuntamente os constituintes voláteis do café e os resultados da "prova de xícara". 4,5,8 Os métodos quimiométricos são especialmente indicados para a aná-lise de cromatogramas de matrizes complexas, envolvendo centenas de compostos, da mesma forma que outros sinais instrumentais. A vantagem em se usar os perfís cromatográficos diretamente, ao invés de suas áreas de picos, é a possibilidade da extração de informações adicionais que não são computadas quando apenas as áreas são utilizadas como resposta analítica. Entretanto, para a aplicação das técnicas quimiométricas, os cromatogramas deve...

show abstract

“…2. Other methods include genetic algorithm-based methods (Forshed et al 2002;Lee and Woodruff 2004), partial linear fit (Vogels et al 1996), reduced set mapping (Torgrip et al 2003), and principal component analysis-based methods (Stoyanova et al 2004). One common problem with the existing methods is that they often disregard the existence of noise, which is typically observed in NMR spectra.…”

Section: Introductionmentioning

confidence: 99%

A Bayesian approach for the alignment of high-resolution NMR spectra

Kim

Wang

Hiremath³

2008

Ann Oper Res

View full text Add to dashboard Cite

Metabolic analysis with high-resolution nuclear magnetic resonance (NMR) enables simultaneous investigation of numerous chemical species in response to biochemical changes in subjects. When the analysis involves comparing two or more NMR spectra, it is essential to properly align them because small variations across different spectra influence the alignment and thus, interfere with direct comparisons between samples. We propose a new alignment method within the Bayesian modeling framework. The proposed method allows us to estimate the amplitude and phase shifts simultaneously and to obtain robust results in the existence of noise. Effectiveness of our proposed method is demonstrated through real NMR spectra in human plasma and a comparison study with dynamic time warping and correlated optimized warping, two widely used alignment methods in spectral data.

show abstract

Peak alignment of NMR signals by means of a genetic algorithm

Cited by 197 publications

References 27 publications

Trends in the application of chemometrics to foodomics studies

Trends in the application of chemometrics to foodomics studies

Uso de perfis cromatográficos de voláteis de cafés arábicas torrados para a diferenciação das amostras segundo o sabor, o aroma e a qualidade global da bebida

A Bayesian approach for the alignment of high-resolution NMR spectra

Contact Info

Product

Resources

About