Assessment of 1H NMR spectroscopy and multivariate analysis as a technique for metabolite fingerprinting of Arabidopsis thaliana

2003 ◽  
Vol 62 (6) ◽  
pp. 949-957 ◽  
Author(s):  
Jane L. Ward ◽  
Cassandra Harris ◽  
Jennie Lewis ◽  
Michael H. Beale
2008 ◽  
Vol 3 (5) ◽  
pp. 1934578X0800300
Author(s):  
Dongmin Su ◽  
Jinglan Han ◽  
Shishan Yu ◽  
Hailin Qin

The 1H NMR fingerprints of fractionated non-polar extracts (CSPD A) from the roots of Angelica sinensis of six different specimens were assigned by comparison with the 1H NMR spectra of the isolated pure compounds. The 1H NMR fingerprints showed exclusively characteristic resonance signals of the major constituents of the plant. The 1H NMR fingerprint established for an authentic sample of A. sinensis can be used for authenticating A. sinensis species.


Molecules ◽  
2021 ◽  
Vol 26 (24) ◽  
pp. 7626
Author(s):  
Laela Hayu Nurani ◽  
Abdul Rohman ◽  
Anjar Windarsih ◽  
Any Guntarti ◽  
Florentinus Dika Octa Riswanto ◽  
...  

Curcuma longa, Curcuma xanthorrhiza, and Curcuma manga have been widely used for herbal or traditional medicine purposes. It was reported that turmeric plants provided several biological activities such as antioxidant, anti-inflammatory, hepatoprotector, cardioprotector, and anticancer activities. Authentication of the Curcuma species is important to ensure its authenticity and to avoid adulteration practices. Plants from different origins will have different metabolite compositions because metabolites are affected by soil nutrition, climate, temperature, and humidity. 1H-NMR spectroscopy, principal component analysis (PCA), and orthogonal projections to latent structures-discriminant analysis (OPLS-DA) were used for authentication of C. longa, C. xanthorrhiza, and C. manga from seven different origins in Indonesia. From the 1H-NMR analysis it was obtained that 14 metabolites were responsible for generating classification model such as curcumin, demethoxycurcumin, alanine, methionine, threonine, lysine, alpha-glucose, beta-glucose, sucrose, alpha-fructose, beta-fructose, fumaric acid, tyrosine, and formate. Both PCA and OPLS-DA model demonstrated goodness of fit (R2 value more than 0.8) and good predictivity (Q2 value more than 0.45). All OPLS-DA models were validated by assessing the permutation test results with high value of original R2 and Q2. It can be concluded that metabolite fingerprinting using 1H-NMR spectroscopy and chemometrics provide a powerful tool for authentication of herbal and medicinal plants.


Foods ◽  
2014 ◽  
Vol 3 (2) ◽  
pp. 238-249 ◽  
Author(s):  
Laura Del Coco ◽  
Sandra De Pascali ◽  
Francesco Fanizzi

Author(s):  
THERESIA WIJAYANTI ◽  
SUGENG RIYANTO ◽  
ENDANG LUKITANINGSIH ◽  
ABDUL ROHMAN

Objective: This study was aimed to apply metabolite fingerprinting for the authentication of Curcuma xanthorrhiza adulterated with Zingiber cassumunar using 1H-NMR spectroscopy and multivariate analysis (chemometrics) methods, namely principal component analysis (PCA) and partial least square–discriminant analysis (PLS-DA). Methods: The pure dried powder samples of C. xanthorrhiza from different regions, Z. cassumunar, and its binary mixtures of C. xanthorrhiza with various concentrations of Z. cassumunar as adulterants were prepared for 1H-NMR measurements. The binary mixtures were prepared by mixing C. xanthorrhiza with various concentrations (10%, 25%, 40%, 50%, and 75%) of Z. cassumunar. 1H-NMR spectra were subjected to multivariate analysis for classification using PCA and PLS-DA. Results: A diverse group of metabolites could be detected by 1H-NMR spectroscopy. PCA using the chemical shift in 1H-NMR spectra of the plant extracts as variables clearly discriminated pure C. xanthorrhiza extracts from different origins and C. xanthorrhiza extract adulterated with Z. cassumunar. PLS-DA employed to enhance the separation obtained from the PCA model resulted in well separation and good classification of pure C. xanthorrhiza from the adulterated ones. Conclusion: The developed method could be a useful and powerfull tools to assess adulteration practice and to evaluate the authentication of C. xanthorrhiza extracts.


2018 ◽  
Vol 10 (6) ◽  
pp. 174
Author(s):  
Anjar Windarsih ◽  
Abdul Rohman ◽  
Respati Tri Swasono

Objective: The objective of this study was to apply 1H-NMR spectroscopy-based metabolite fingerprinting in combination with multivariate analysis for authentication of turmeric (Curcuma longa) from C. heyneana and C. manga.Methods: Partial least square-discriminant analysis (PLS-DA) and orthogonal projections to latent structures-discriminant analysis (OPLS-DA) were used for differentiation of authentic and adulterated C. longa with C. manga and C. heyneana. The variables used were peaks with certain chemical shifts at optimized 1H-NMR spectra of authentic and adulterated C. longa.Results: All of the authentic C. longa samples were clearly separated from the adulterated ones. The multivariate calibration of partial least square (PLS) was successfully applied to predict of adulterants in C. longa. The lower RMSEC (root mean square error of calibration) values, 0.94% for adulterated C. longa with C. heyneana and 1.37% for adulterated C. longa with C. manga, and the lower RMSEP (root mean square error of prediction) values, 0.83% for adulterated C. longa with C. heyneana and 1.34% for adulterated C. longa with C. manga indicated the good of accuracy and precision of the calibration models.Conclusion: The combination of 1H-NMR spectroscopy and chemometrics of multivariate analysis PLS-DA, OPLS-DA, and PLS proves an adequate technique for authentication of turmeric.


The Analyst ◽  
2012 ◽  
Vol 137 (23) ◽  
pp. 5597 ◽  
Author(s):  
Youngae Jung ◽  
Jueun Lee ◽  
Ho Kyoung Kim ◽  
Byeong Cheol Moon ◽  
Yunui Ji ◽  
...  

2008 ◽  
Vol 59 (7) ◽  
Author(s):  
Maria Maganu ◽  
Filip Chiraleu ◽  
Constantin Draghici ◽  
Gheorghe Mihai

The previous data obtained by 1H-NMR spectroscopy established the existence of an asymmetry of the bond between Pd and p-allylic groups, even in the p-allyl-Pd complexes dimers which are considered usually symmetric dimers. The asymmetry of the bond depends by the substitutes of the allylic group. Other analytical methods were investigated for additional proof of the obtained results. Thus, this paper discusses how this asymmetry would be reflected in the infrared spectra and in the reaction of the complexes with carbon monoxide.


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