Structure analysis of ascorbic acid using near-infrared spectroscopy and generalized two-dimensional correlation spectroscopy

Liu, Hao; Xiang, Bingren; Qu, Lingbo

doi:10.1016/j.molstruc.2006.01.028

Cited by 44 publications

(28 citation statements)

References 10 publications

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“…In particular, the band from 7200 cm -1 to 6700 cm -1 was influenced by increasing concentration of vitamin C; the visual observation is confirmed by Liu et al, 5 who referred to the 7200-6700 cm -1 range which is highly affected by vitamin C absorption, with a broad band around 7000 cm -1 . Besides, ascorbic acid, as a diprotic acid, can form four kinds of intermolecular hydrogen bond (OH and C=O) and the OHs connected with C3 and C2 have lower vibrational frequencies because of the conjugate action of the double bond and carbonyl.…”

Section: Resultssupporting

confidence: 53%

“…A priori variables selection between 7200 cm -1 and 6700 cm -1 was carried out, focusing on the most characteristic vitamin C absorbance. 5 NIR-HSI and FT-NIR spectra were pre-processed with standard normal variate (SNV) and first derivative (Savitzky-Golay algorithm, 11 points, second degree polynomial) to enhance the spectral trend.…”

Section: Data Pre-processingmentioning

confidence: 99%

“…Indeed, the NIR spectrum includes abundant information on hydroxyl (O-H), amino (N-H) and C-H's vibration absorption, so, associated with chemometric techniques, has been demonstrated to be a very powerful tool for routinely studying ascorbic acid. 5 Thus, selection of specific regions of the spectra that could be attributed to vitamin C is advised in order to obtain relevant information for the topic. Moreover, the implementation of NIR-HSI systems permits the integration of spatial information to spectral absorption, which is a suitable approach for fruit quality evaluations.…”

Section: Introductionmentioning

confidence: 99%

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Vitamin C distribution in acerola fruit by near infrared hyperspectral imaging

Malegori

Grassi

Marques

et al. 2016

J. Spectral Imaging

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The study aims at developing a methodology for qualitative mapping of nutraceutical compounds in fruit by near infrared hyperspectral imaging (NIR-HSI), focusing on vitamin C mapping in acerola (Malpighia emarginata D.C.), a Brazilian super-fruit characterised by its high content of ascorbic acid. Despite the fact that the spectral approach has often been applied to agricultural crops, research on acerola is very limited. So far, it is known that ascorbic acid decreases in acerola during ripening, but there is no information about its distribution in the fruit from green to red ripe maturity stages. Towards this aim, hyperspectral images of ten sliced acerola, picked at three maturity stages, were acquired using a SisuChema NIR-HSI system. On the pre-processed images, combined in a comprehensive matrix, principal component analysis was computed to select relevant components for classical least square (CLS) regression. CLS allowed distribution maps of ascorbic acid to be obtained (non-negativity, LOF = 1.9%), using, as reference spectra, acerola juices enriched with 0% and 5% of vitamin C powder. The pixels correlated with 5%-enriched juice showed a reduction from 29% to 6.5% according to colour changes, confirming a vitamin C decrease along the ripening stages. These results demonstrated the reliability of NIR-HSI for the evaluation of vitamin C distribution inside the different acerola areas. The presented approach presents the basis for qualitative mapping of nutraceutical compounds in fruits.Keywords: acerola, vitamin C, near infrared hyperspectral imaging (NIR-HSI), classical least square (CLS) Introduction Acerola (Malpighia emarginata D.C.) is a round-shaped fruit, with diameter varying from 3 cm to 6 cm and a very thin protective peel that quickly ripens and encases its fleshy and succulent pulp. At the initial ripening stage, the fruit has a full green colour, changing to yellow-reddish and finally to red or purple when completely ripened, depending on the genotype. The colour of the fruits is not only a sign of pigment changes, but is also linked to complex biochemical changes occurring during ripening, which involve all its main compounds. Indeed, acerola is rich in many nutrients, such as protein, carotenes, thiamine, riboflavin, niacin, proteins, calcium and phosphorus, but its main appealing feature is related to its high vitamin C content. 1 Vitamin C is the generic term for all compounds exhibiting the biological activity of l-ascorbic acid, 2 including ascorbic acid and dehydroascorbic acid, and is one of the most important nutritional quality factors in many horticultural crops. Vitamin C biological activity is relevant in the development and maintenance of the human body's health status. 3 An intake of 100-200 mg per day has been suggested, since stress in modern life is known to increase the requirement for antioxidant compounds. 2 Vitamin C is a six-carbon keto-lactone, a strong reducing agent, which serves as an antioxidant and as a cofactor in hydroxylation reactions. Hydrogen donation from...

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Section: Resultssupporting

confidence: 53%

Section: Data Pre-processingmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Vitamin C distribution in acerola fruit by near infrared hyperspectral imaging

Malegori

Grassi

Marques

et al. 2016

J. Spectral Imaging

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“…Ascorbic acid (AA) is better known as vitamin C and is the focus of several scientific research groups [1][2][3][4][5][6]. Dimethylsulfoxide (DMSO) is widely used in both biology and medicine [7,8].…”

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confidence: 99%

Ascorbic acid vibrational spectra in sulfoxide solvents

et al. 2008

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Ascorbic acid in dimethyl-and diethylsulfoxide solutions has been studied using vibrational (Fourier transform IR and Raman) spectroscopy. Noticeable changes observed in the range of S=O-group vibrations can be explained by the presence of a hydrogen bond between ascorbic acid and sulfoxides. Various types of ascorbic acid/sulfoxide hydrogen-bonded complexes were revealed based on spectral analysis data. The results showed that the ascorbic acid/dimethylsulfoxide system has predominantly one type of complexes whereas the ascorbic acid/diethylsulfoxide system can contain three types of complexes.Introduction. Ascorbic acid (AA) is better known as vitamin C and is the focus of several scientific research groups [1][2][3][4][5][6]. Dimethylsulfoxide (DMSO) is widely used in both biology and medicine [7,8]. The biological significance of diethylsulfoxide (DESO) has been demonstrated [9, 10]. The urgency for investigating AA-DMSO (DESO) systems stems from the fact that AA acts as a cryoprotector, like DMSO and DESO. Furthermore, it has been shown [11] that AA in combination with DMSO enhances the effective cryopreservation of cells. It is noteworthy that DMSO and DESO can penetrate living tissue without causing damage [9] and that AA maintains skin elasticity. Thus, it was expected based on the known property of DMSO as an effective drug transporter [7,8] that DMSO (or DESO) solutions of AA would increase its transport. Recently Fourier-transform IR spectroscopy with attenuated total internal reflectance (ATIR) was used to find the transport effectiveness of AA through skin [1]. The study of AA-DMSO (DESO) solutions is also important for revealing the nature of the intermolecular interaction and understanding the mechanism of their biological activity.Herein the existence of various intermolecular AA-DMSO (DESO) complexes is proven using IR and Raman spectroscopy.Experimental. DESO was prepared and purified according to the literature method [12]. The purity of the product was tested using GC >99.5% purity, <0.01% water content after drying over molecular sieves). DMSO (Aldrich Chemical Co.) was dried over molecular sieves and distilled at reduced pressure. Ascorbic acid (Aldrich Chemical Co., 99.5%) was used as received.IR spectra of pure AA were obtained using a mineral oil mull and drops between KBr plates. Solutions were prepared by direct mixing of a known quantity of DESO, DMSO, and AA at concentrations of 0.25, 0.50, and 1.00 M. IR spectra of pure AA and solutions in DESO and DMSO were recorded using a Fourier-transform Nicolet/NEXUS spectrometer with a CsJ beam divider in the range 4000-220 cm -1 with resolution 4 cm -1 and 32 scans.Raman spectra were recorded on an IFS66-FRA106 (Bruker Instrument Co.) Fourier-transform spectrometer. The laser power on the sample was ≈200 mW at λ = 1064 nm. Each Raman spectrum was the average of 2000 scans with spectrometer resolution 2 cm -1 . Measurements were made in a cell with a thermostatted holder at sample temperature 25 o C (±1 o C). The reproducibility of the Raman...

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“…Summing up the above analysis results and referring to corresponding literature [8][9][10][11][12][13][14], we present the assignments of NIR bands in Table 2. CH str and CC str .…”

Section: Assignments Of Nir Bandsmentioning

confidence: 99%

Generalized two-dimensional correlation near-infrared spectroscopy and principal component analysis of the structures of methanol and ethanol

Líu

et al. 2010

Sci. China Chem.

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Liquid state methanol and ethanol under different temperatures have been investigated by FT-NIR (Fourier transform nearinfrared) spectroscopy, generalized two-dimensional (2D) correlation spectroscopy, and PCA (principal component analysis). First, the FT-NIR spectra were measured over a temperature range of 30-64 (or 30-71) °C, and then the 2D correlation spectra were computed. Combining near-infrared spectroscopy, generalized 2D correlation spectroscopy, and references, we analyzed the molecular structures (especially the hydrogen bond) of methanol and ethanol, and performed the NIR band assignments. The PCA method was employed to verify the results of the 2D analysis. This study will be helpful to the understanding of these reagents. NIR (near-infrared), two-dimensional (2D) correlation spectroscopy, principal component analysis (PCA), methanol, ethanol

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Structure analysis of ascorbic acid using near-infrared spectroscopy and generalized two-dimensional correlation spectroscopy

Cited by 44 publications

References 10 publications

Vitamin C distribution in acerola fruit by near infrared hyperspectral imaging

Vitamin C distribution in acerola fruit by near infrared hyperspectral imaging

Ascorbic acid vibrational spectra in sulfoxide solvents

Generalized two-dimensional correlation near-infrared spectroscopy and principal component analysis of the structures of methanol and ethanol

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