DD-SIMCA – A MATLAB GUI tool for data driven SIMCA approach

Zontov, Y.V.; Rodionova, Oxana Ye.; Kucheryavskiy, Sergey; Pomerantsev, Alexey L.

doi:10.1016/j.chemolab.2017.05.010

Cited by 143 publications

(45 citation statements)

References 10 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The increase of maturation degree, especially from T 1 to T 2 , caused a reduction in the concentration of compounds No. 26 The effect of factor M was highly significant as can be seen in Figure 3b, where the loadings of two volatiles (3- Table 3). The concentration of ester No.…”

Section: Syrah Wine Volatile Profilementioning

confidence: 82%

“…DD-SIMCA calculation was carried out using a graphical user interface available elsewhere. 26 Briefly, each data matrix X (physicochemical parameters, volatile and phenolic compounds), previously autoscaled, was submitted to decomposition into principal components. Score distance (SD) and orthogonal distance (OD) were combined in a new parameter 'c', called the total distance.…”

Section: Chemometric Procedures and Data Analysismentioning

confidence: 99%

See 1 more Smart Citation

Maturation and Maceration Effects on Tropical Red Wines Assessed by Chromatography and Analysis of Variance - Principal Component Analysis

Barbará

Silva

Biasoto

et al. 2019

J. Braz. Chem. Soc.

View full text Add to dashboard Cite

Effects of grape maturity, maceration length during winemaking and interaction of both of them on physicochemical parameters, phenolic and volatile composition were investigated in tropical Syrah wines with the aim of finding the best conditions to produce wines that are rich in phenols and positive aroma active compounds. A headspace solid phase micro extraction and gas chromatography with mass spectrometry (HS-SPME-GC-MS) method was improved and validated for the analysis of 41 volatiles. Principal component analysis (PCA) and analysis of variance (ANOVA)-PCA coupled with inspection of statistically significant loadings were important to access the effects of maturation and maceration on wine composition. Wines made from riper grapes (21-23 °Brix) stood out in relation to color intensity, total phenolic compounds, and presented high levels of anthocyanins, flavonols, procyanidin A2, and linalool (floral). Thirty days of maceration were linked to higher levels of some flavan-3-ols, gallic acid, a few esters (fruity) and alcohols, (E)-nerolidol (floral), while nonanoic acid (unpleasant aroma) reduced its concentration with prolonged maceration.

show abstract

Section: Syrah Wine Volatile Profilementioning

confidence: 82%

Section: Chemometric Procedures and Data Analysismentioning

confidence: 99%

Maturation and Maceration Effects on Tropical Red Wines Assessed by Chromatography and Analysis of Variance - Principal Component Analysis

Barbará

Silva

Biasoto

et al. 2019

J. Braz. Chem. Soc.

View full text Add to dashboard Cite

show abstract

“…DD-SIMCA provides the special possibility to develop an acceptance area decision rule for a given type I error α and calculate the corresponding type II β error. The DD-SIMCA calculations were conducted using freely available GUI tool "DD-SIMCA" (Zontov, Rodionova, Kucheryavskiy, & Pomerantsev, 2017).…”

Section: Discussionmentioning

confidence: 99%

Chemometric Authentication of Brazilian Coffees Based on Chemical Profiling

Monteiro

Santos

Rodionova

et al. 2019

Journal of Food Science

View full text Add to dashboard Cite

In this work, different chemometric tools were compared to classify n = 26 conventional (CONV) and n = 19 organic (ORG) coffees from the main Brazilian producing regions based on the chemical composition, physicochemical properties, and antioxidant activity. Principal component analysis separated ORG and CONV coffees but the distinction among the producing regions of Brazilian coffee was not possible. Partial least squares discriminant analysis classified all ORG and CONV coffees in the external validation. Similarly, linear discriminant analysis was able to discriminate 100% and 81% of ORG and CONV coffees in the external validation, respectively, in which total phenolic content (TPC), ferric reducing antioxidant activity, and caffeic acid were the main discriminant variables. Overall 100% of samples from Paraná, Minas Gerais, and blended samples were correctly classified, where TPC, flavonoids, inhibition of lipid peroxidation, caffeic acid, pH, and soluble solids were the main discriminant variables. Support vector machines classified 95% ORG and 88% CONV, 100% Coffea arabica, and 88% and 78% coffees produced in São Paulo and Minas Gerais. k‐Nearest neighbors was effective in distinguishing 100% CONV, 89% ORG, 100% coffees from São Paulo, and 100% C. arabica coffees. Overall, HPLC data and simple physicochemical parameters allied to chemometrics were effective in authenticating the cultivation system and the botanical origin of Brazilian coffees. Practical Application Coffee adulteration is a serious problem in the food chain as some fraudsters replace coffee powder by other cheaper products. In the case of organic coffee, this scenario is even worse as still there is not a universal method to differentiate conventionally grown coffee from its organic counterpart. In addition, Brazilian coffee is produced in different regions and the commercial value varies. Therefore, we analyzed some physicochemical, chemical, and antioxidant properties of Brazilian coffees from distinct origins and classified the samples using chemometrics. Our approach seems to be interesting for quality control purposes.

show abstract

“…This modified version of SIMCA model is known as data driven-SIMCA (DD-SIMCA) and it provides significant advantages when modeling contaminated datasets, taking into account outliers and extreme samples (not outliers), as these play important roles during model building and the decision boundary. [80][81][82]…”

Section: Class Modelingmentioning

confidence: 99%

Vibrational Spectroscopy and Chemometrics in Forensic Chemistry: Critical Review, Current Trends and Challenges

Silva¹,

Braz²,

Pimentel³

2019

J. Braz. Chem. Soc.

View full text Add to dashboard Cite

The present manuscript makes an extensive review of the scientific approaches developed in the last decade involving infrared and Raman spectroscopy combined with chemometrics for solving several issues in the investigation of the most relevant forensic traces, such as questioned documents and currency, explosives, gunshot residues, illicit drugs and body fluids. In addition, current trends, main challenges and the adequate use of several chemometric techniques are discussed. Principal component analysis (PCA) was found to be the most used technique. This unsupervised approach, however, has sometimes been misunderstood as a classification technique. Discriminant analysis techniques are widely employed, leaving a range of possibilities for application of class-modeling techniques, particularly in cases of problems regarding only one target class. In addition, increasingly complex dataset structures frequently require nonlinear approaches or flexible techniques such as multivariate curve resolution-alternating least squares (MCR-ALS). Results reporting, however, still lack reliable quality parameters and sample representativeness, posing a significant challenge to the solution of forensic problems. Regarding the analytical techniques, Raman has been playing an important role, especially in the area of questioned documents and of body fluids. Portable and hyperspectral imaging infrared spectrometers have also been showing significant potential in forensic applications.

show abstract

DD-SIMCA – A MATLAB GUI tool for data driven SIMCA approach

Cited by 143 publications

References 10 publications

Maturation and Maceration Effects on Tropical Red Wines Assessed by Chromatography and Analysis of Variance - Principal Component Analysis

Maturation and Maceration Effects on Tropical Red Wines Assessed by Chromatography and Analysis of Variance - Principal Component Analysis

Chemometric Authentication of Brazilian Coffees Based on Chemical Profiling

Vibrational Spectroscopy and Chemometrics in Forensic Chemistry: Critical Review, Current Trends and Challenges

Contact Info

Product

Resources

About