2-(4-Chlorophenyl)-2-oxoethyl 3-nitrobenzoate is synthesized by reacting 4-chlorophenacyl bromide with 3-nitrobenzoic acid using a slight excess of potassium or sodium carbonate in DMF medium at room temperature. The structure of the compound was confirmed by IR and single-crystal X-ray diffraction studies. FT-IR spectrum of 2-(4-chlorophenyl)-2-oxoethyl 3-nitrobenzoate was recorded and analyzed. The crystal structure is also described. The vibrational wavenumbers were computed using HF and DFT methods and are assigned with the help of potential energy distribution method. The first hyperpolarizability and infrared intensities are also reported. The geometrical parameters of the title compound obtained from XRD studies are in agreement with the calculated (DFT) values. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. MEP was performed by the DFT method.
Red fruit (Pandanus conoideus Lam) is endemic plant of Papua, Indonesia and Papua New Guinea. The price of its oil (red fruit oil, RFO) is 10-15 times higher than that of common vegetable oils; consequently, RFO is subjected to adulteration with lower price oils. Among common vegetable oils, canola oil (CaO) and rice bran oil (RBO) have similar fatty acid profiles to RFO as indicated by the score plot of principal component analysis; therefore, CaO and RBO are potential adulterants in RFO.
FT-IR spectrum of (2E)-3-(3-nitrophenyl)-1-[4-piperidin-1-yl]prop-2-en-1-one was recorded and analyzed. The vibrational wavenumbers were computed using HF and DFT quantum chemical calculations. The data obtained from wavenumber calculations are used to assign IR bands. Potential energy distribution was done using GAR2PED software. The geometrical parameters of the title compound are in agreement with the XRD results. NBO analysis, HOMO-LUMO, first and second hyperpolarizability and molecular electrostatic potential results are also reported. The possible electrophile attacking sites of the title molecule is identified using MEP surface plot study. Molecular docking results predicted the anti-leishmanic activity for the compound.
The importance of zeolite surface area and pore volume in adsorption processes has been much reported in literature. In addition to that, structural framework and pore network system may also influence the adsorption capacity and selectivity of methane on zeolite. This paper discusses the characteristics of methane adsorption based on several physical properties of the adsorbents such as surface area, pore volume, pore network system and its interaction with adsorbate. The study, using FTIR spectroscopy showed that the adsorbed methane at room temperature was detected in the FTIR region between 3200 cm–1 – 1200 cm–1. Based on the physical properties of the adsorbents and the FTIR spectra of adsorbed methane, the surface area was not the only factor that determined methane adsorption; in fact the type of pore network system of the adsorbent also affected the interaction, thus affecting the adsorption of methane in zeolite.
In this work the optical response, spectroscopic behaviour, and optoelectronic properties of solution and solid state composite systems based on α,ω-dihexylsexithiophene/tris(8-hydroxyquinolinate) gallium (DH6T/Gaq3) are studied upon the incorporation of different molar percentages of Gaq3. UV-vis, PL, FTIR spectrophotometers and SEM technique were utilized to perform the investigations. The results showed a reduced energy band (Eg) (from 2.33eV to 1.83eV) and a broadened absorption spectrum for the blend system when 29.8% molar of Gaq3 was incorporated. These were attributed to the enhanced intermolecular interactions that are brought about by the increased strength of π-π overlap between the molecular moieties. A mathematical formula was developed to interpret the non-monotonic change occurred in Eg, while numerical calculations have been made to assign the type and nature of the electronic transitions governing the spectroscopic behaviour of the system. The results were elaborated and comprehensively discussed in terms of the exciton generation, energy band theory, molecular interactions, and spatial geometry.
Kajian pengoptimuman tindak balas pengepoksidaan minyak sawit olein (POo) dengan menggunakan mangkin asid performik (HCOOOH) telah dijalankan. Kesan tindak balas terhadap nisbah kepekatan HCOOH : H2O2 dan masa tindak balas telah dikaji pada suhu 45oC. Kandungan oksigen oksirana (OOC) optimum sebanyak 3.61% diperoleh dengan menggunakan nisbah mol 1 : 5 : 2 pada 150 min dan sebanyak 96.5% penukaran dapat dicapai. Hasil tindak balas adalah sebanyak 91.3%. Puncak kromatografi cecair berprestasi tinggi (HPLC) bagi minyak sawit olein terepoksida (EPOo) telah berubah sepenuhnya berbanding puncak HPLC POo. Spektrum transformasi Fourier infra-merah (FTIR) telah menunjukkan kehadiran puncak ikatan gelang oksirana pada 844 cm-1.
Proses pencecairan lignin soda telah dilakukan dengan menggunakan fenol dengan nisbah 1:3. Proses dilakukan selama 90 minit pada suhu 130oC dalam keadaan refluk. Hasil pencecairan iaitu pemfenolan lignin (PL) telah dianalisis dengan Spektrometer Inframerah Transformasi Fourier (FTIR), reometer dan analisis termogravimetri (TGA). Sampel yang disintesis dengan menggunakan asid hidroklorik sebagai mangkin memberikan keputusan yang terbaik. Analisis FTIR menunjukkan kehadiran kumpulan berfungsi yang signifikan seperti gelang aromatik, alkohol dan karbonil. Kesemua sampel PL mematuhi persamaan Arhenius dan bersifat pseudo-plastik. Peratus kehilangan berat sampel dan kadar penguraian sampel PL dipengaruhi oleh jenis mangkin yang digunakan. Sampel PL yang disintesis dikelaskan sebagai biopolimer resin fenolik.
Getah asli cecair (LNR) dihasilkan daripada proses penyahpolimeran getah asli yang menghasilkan rantaian polimer
lebih pendek dan berat molekular kurang daripada 105
. Namun, LNR masih mempamerkan tahap degradasi dan ketahanan
termal yang rendah seperti getah asli, disebabkan oleh kehadiran ikatan karbon ganda dua pada rantaian polimer.
Dalam kajian ini, penurunan diimida menggunakan pengoksidaan hidrazin hidrat dengan hidrogen peroksida dijalankan
untuk menghidrogenkan unit tidak tepu LNR. LNR terhidrogen (HLNR) dicirikan menggunakan spektrometer infra-merah
(FTIR) dan spektrometer resonans magnetik nuklear (NMR). Pengoptimuman parameter tindak balas dilakukan dengan
memanipulasi parameter masa dan suhu tindak balas berdasarkan kaedah rangsangan permukaan (RSM) dengan
5-aras-2-faktor reka bentuk komposit putaran tengah (CCRD). Satu model kuadratik yang signifikan telah dihasilkan
untuk menghubungkan dua parameter tersebut dengan nilai R2 adalah 0.9986, menunjukkan bahawa model yang terhasil
adalah sangat sepadan dengan data uji kaji. Keputusan kajian menunjukkan bahawa peratus penghidrogenan boleh
ditingkatkan sehingga 91.2%. Seterusnya, berdasarkan RSM, parameter yang optimum bagi penurunan diimida LNR ini
didapati pada suhu 55.9o
C selama 6.7 jam, menghasilkan 80.2% HLNR. Kajian ini telah menunjukkan reka bentuk uji kaji
secara statistik yang novel bagi menghidrogenkan LNR. Pelbagai variasi peratus penghidrogenan produk HLNR dalam
kajian ini menyumbang kepada lebih banyak aplikasi produk yang memerlukan peratusan ketepuan unit yang tertentu.
The present study defines a novel green method for the synthesis of the nickel oxide nanocatalyst by using an aqueous latex extract of the Ficus elastic. The catalyst was examined for the conversion of novel Brachychiton populneus seed oil (BPSO) into biodiesel. The Brachychiton populneus seeds have a higher oil content (41 wt%) and free fatty acid value (3.8 mg KOH/g). The synthesised green nanocatalyst was examined by the Fourier transform infrared (FT-IR) spectroscopy, energy dispersive X-Ray (EDX) spectroscopy, X-Ray diffraction (XRD) spectroscopy and scanning electron microscopy (SEM). The obtained results show that the synthesised green nanocatalyst was 22-26 nm in diameter and spherical-cubic in shape with a higher rate of catalytic efficiency. It was utilised further for the conversion of BPSO into biofuel. Due to the high free fatty acid value, the biodiesel was synthesised by the two-step process, i.e., pretreatment of the BPSO by means of acid esterification and then followed by the transesterification reaction. The acidic catalyst (H2SO4) was used for the pretreatment of BPSO. The optimum condition for the transesterification of the pretreated BPSO was 1:9 of oil-methanol molar ratio, 2.5 wt % of prepared nanocatalyst concentration and 85 °C of reaction temperature corresponding to the highest biodiesel yield of 97.5 wt%. The synthesised biodiesel was analysed by the FT-IR and GC-MS technique to determine the chemical composition of fatty acid methyl esters. Fuel properties of Brachychiton populneus seed oil biodiesel (BPSOB) were also examined, compared, and it falls in the prescribed range of ASTM standards.
The popularmedicinal mushroomGanodermalucidum was often cultivated by the natural-log. Generally the short log after cultivation were discarded and became pollutant. Rapid and less destructive method of analysis technical by Fourier Transform Infrared (FTIR) and Two-dimension Infrared (2DIR) correlation spectroscopy were selected to determine the composition changes of the logs after G.lucidum cultivation after first year to fifth year. The FTIR accumulated spectra formed without processed baseline showed the samples relied upon a sequenced increase of higher level than spectrum control Q (Q = Quercus acuttisima) from L + Q-5 (L = Lingzhi), L + Q-3, L + Q-1 to L + Q-2. The spectrum L + Q-4 has the optimum highest peak at box B, C and E from this lumped spectral view. The split spectra pinpointed on the fingerprint region of a sample begins from peak 1737 cm-1. ascribed C = O stretching vibration on acetyl and carboxyl hemicellulose group bonding gradually faded from L + Q-1 to L + Q-4 but appeared again on L + Q-5, possibly due to the degradation of hemicellulose. The absorption of peak around 1626 cm-1,1318 cm-1 and 781 cm-1 could be the characteristic absorption peak of calcium oxalate monohydrate. The correlation table indicated, most of the original structure of the building block of the wooden part was deteriorated and marked the lowest correlation value of the 4th year sample with control Q. The sudden changing pattern of 2nd derivative spectrum L + Q-3 to more flatten pattern spectrum L + Q-4 ascribed the changing contents of cellulose and hemicellulose included the lignin within one year during the G. lucidum cultivation. The 2DIR spectrum of the raw material sample precisely showed that the active site with red color was clustered with the area around 1800-1700 cm-1, 1450-800 cm-1 and 750-400 cm-1. In between, the range 1450-800 cm-1 was the most active cluster. Each of the sample showed the different sequence of autopeak comparison. This study has examined the impact of G. lucidum on the degradation of Q. acuttisima in term of their ecosystem life chain. The components of healthy Q. acuttisima wood including lignin, cellulose, hemicellulose and calcium oxalate monohydrate underwent changes after different years of G. lucidum cultivation.
A proof-of-concept medicinal herbs identification scheme using machine learning classifiers is proposed in the form of an automated computational package. The scheme makes use of two-dimensional correlation Fourier Transformed Infrared (FTIR) fingerprinting maps derived from the FTIR of raw herb spectra as digital input. The prototype package admits a collection of 11 machine learning classifiers to form a voting pool. A common set of oversampled dataset containing 5 different herbal classes is used to train the pool of classifiers on a one-verses-others manner. The collections of trained models, dubbed the voting classifiers, are deployed in a collective manner to cast their votes to support or against a given inference fingerprint whether it belongs to a particular class. By collecting the votes casted by all voting classifiers, a logically designed scoring system will select out the most probable guess of the identity of the inference fingerprint. The same scoring system is also capable of discriminating an inference fingerprint that does not belong to any of the classes the voting classifiers are trained for as the 'others' type. The proposed classification scheme is stress-tested to evaluate its performance and expected consistency. Our experimental runs show that, by and large, a satisfactory performance of the classification scheme of up to 90 % accuracy is achieved, providing a proof-of-concept viability that the proposed scheme is a feasible, practical, and convenient tool for herbal classification. The scheme is implemented in the form of a packaged Python code, dubbed the "Collective Voting" (CV) package, which is easily scalable, maintained and used in practice.
The metabolite changes in three germplasm accessions of Malaysia Andrographis paniculata (Burm. F.) Nees, viz. 11265 (H), 11341 (P) and 11248 (T), due to their different harvesting ages and times were successfully evaluated by attenuated total reflectance (ATR)-Fourier transform infrared (FTIR) spectroscopy and translated through multivariate data analysis of principal component analysis (PCA) and orthogonal partial least square-discriminant analysis (OPLS-DA). This present study revealed the feasibility of ATR-FTIR in detecting the trend changes of the major metabolites - andrographolide and neoandrographolide - functional groups in A. paniculata leaves of different accessions. The harvesting parameter was set at three different ages of 120, 150 and 180 days after transplanting (DAT) and at two different time sessions of morning (7:30-10:30 am) and evening (2:30-5.30 pm).
Spaceflight represents a complex environmental condition. Space mutagenesis breeding has achieved marked results over the years. The objective of this study is to determine the chemical changes in medicinal mushroom Ganoderma lucidum cultivated after spaceflight in 1999. Fourier transform infrared (FTIR) and two-dimensional infrared (2DIR) correlation spectroscopy were used in analysis. The sample Sx and its control Cx showed the least dissimilarities in one-dimensional FTIR spectra, but absorbance of Sx is twice as high as Cx. Sx presented a clear peak at 1648 cm in 2nd derivative spectra, which could not be detected in the Cx. The 2DIR spectra showed the intensity of Sx in the range 1800-1400 cm-1 for protein is higher than the control. The sample Sx produced some carbohydrate peaks in the area of 889 cm-1 compared with the Cx. The spaceflight set up an extreme condition and caused changes of chemical properties in G. lucidum strain.
Logging and poor shifting cultivation negatively affect initial soil carbon (C) storage, especially at the initial stage of deforestation, as these practices lead to global warming. As a result, an afforestation program is needed to mitigate this problem. This study assessed initial soil C buildup of rehabilitated forests using Fourier transform infrared (FTIR) spectroscopy. The relatively high E4/E6 values of humic acids (HAs) in the rehabilitated forest indicate prominence of aliphatic components, suggesting that the HAs were of low molecular weight. The total acidity, carboxylic (-COOH) and phenolic (-OH) of the rehabilitated forest were found to be consistent with the ranges reported by other researchers. The spectra of all locations were similar because there was no significant difference in the quantities of C in humic acids (CHA) regardless of forest age and soil depth. The spectra showed distinct absorbance at 3290, 1720, 1630, 1510, 1460, 1380, and 1270 cm-1. Increase of band at 1630 and 1510 cm-1 from 0-20 to 40-60 cm were observed, suggesting C buildup from the lowest depths 20-40 and 40-60 cm. However, the CHA content in the soil depths was not different. The band at 1630 cm-1 was assigned to carboxylic and aromatic groups. Increase in peak intensity at 1510 cm-1 was because C/N ratio increased with increasing soil depth. This indicates that decomposition rate decreased with increasing soil depth and decreased with CHA. The finding suggests that FTIR spectroscopy enables the assessment of C composition functional group buildup at different depths and ages.
The interaction behaviours between components of polyacrylate (PAc)/poly(ethylene oxide) (PEO) and lithium perchlorate (LiClO(4)) were investigated in detail by Attenuated Total Reflectance (ATR)-Fourier Transformed Infrared (FTIR) spectroscopy. Solution cast films of the PAc/PEO and PAc/PEO/LiClO(4) were examined. No obvious shifting of the characteristic ether and ester group stretching modes of PEO and PAc was observed, indicating incompatibility of the binary PAc/PEO blend. The spectroscopic studies on the PAc/PEO/LiClO(4) blends reveal that Li(+) ions coordinate individually to the polymer components at the ether oxygen of PEO and the C-O of the ester group of PAc. Frequency changes observed on the nu(C-O-C) and omega(CH(2)) of PEO confirm the coordination between PEO and Li(+) ions resulting in crystallinity suppression of PEO. The absence of experimental evidence on the formation of PEO-Li(+)-PAc complexes suggests that LiClO(4) does not enhance the compatibility of PAc/PEO blend.
Fourier transform infrared (FTIR) spectroscopy studies of poly(vinyl alcohol) (PVA), and chitosan polymer blend doped with ammonium nitrate (NH(4)NO(3)) salt and plasticized with ethylene carbonate (EC) have been performed with emphasis on the shift of the carboxamide, amine and hydroxyl bands. 1% acetic acid solution was used as the solvent. It is observed from the chitosan film spectrum that evidence of polymer-solvent interaction can be observed from the shifting of the carboxamide band at 1660 cm(-1) and the amine band at 1591 cm(-1) to 1650 and 1557 cm(-1) respectively and the shift of the hydroxyl band from 3377 to 3354 cm(-1). The hydroxyl band in the spectrum of PVA powder is observed at 3354 cm(-1) and is observed at 3343 cm(-1) in the spectrum of the PVA film. On addition of NH(4)NO(3) up to 30 wt.%, the carboxamide, amine and hydroxyl bands shifted from 1650, 1557 and 3354 cm(-1) to 1642, 1541 and 3348 cm(-1) indicating that the chitosan has complexed with the salt. In the PVA-NH(4)NO(3) spectrum, the hydroxyl band has shifted from 3343 to 3272 cm(-1) on addition of salt from 10 to 30 wt.%. EC acts as a plasticizing agent since there is no shift in the bands as observed in the spectrum of PVA-chitosan-EC films. The mechanism of ion migration is proposed for the plasticized and unplasticized PVA-chitosan-NH(4)NO(3) systems. In the spectrum of PVA-chitosan-NH(4)NO(3)-EC complex, the doublet CO stretching in EC is observed in the vicinity 1800 and 1700. This indicates that there is some interaction between the salt and EC.
A simple and rapid Fourier transform infrared (FTIR) spectroscopic method has been developed for the quantitative determination of malondialdehyde as secondary oxidation product in a palm olein system. The FTIR method was based on a sodium chloride transmission cell and utilised a partial least square statistical approach to derive a calibration model. The frequency region combinations that gave good calibration were 2900-2800, and 1800-1600 cm-1. The precision and accuracy, in the range 0-60 mumol malondialdehyde/kg oil, were comparable to those of the modified distillation method with a coefficient of determination (r2) of 0.9891 and standard error of calibration of 1.49. The calibration was cross-validated and produced an r2 of 0.9786 and standard error of prediction of 2.136. The results showed that the FTIR method is versatile, efficient and accurate, and suitable for routine quality control analysis with the result obtainable in about 2 min from a sample of less than 2 mL.
The identification, characterization and quantification of crystal forms are becoming increasingly important within the pharmaceutical industry. A combination of different physical analytical techniques is usually necessary for this task. In this work solid-state techniques, diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and X-ray powder diffractometry (XRPD) were combined to analyze polymorphic purity of crystalline ranitidine-HCl, an antiulcer drug, H2 receptor antagonists. A series of 12 different mixtures of Form 1 and 2 was prepared by geometric mixing and their DRIFT spectra and XRD powder patterns were obtained and analyzed, either alone or combined together, using Artificial Neural Networks (ANNs). A standard feed-forward network, with back-propagation rule and with multi layer perceptron architecture (MPL) was chosen. A working range of 1.0-100% (w/w) of crystal Form 2 in Form 1 was established with a minimum quantifiable level (MQL) of 5.2% and limit of detection of 1.5% (w/w). The results demonstrate that DRIFTS combined with XRPD may be successfully used to distinguish between the ranitidine-HCl polymorphs and to quantify the composition of binary mixtures of the two.
Spaceflight represents a complex environmental condition. Space mutagenesis breeding has achieved and marked certain results over the years. This method was employed in our previous studies in order to obtain improved germplasm of Isatis indigotica. This study is to determine the chemical changes in I. indigotica seeds carried after Chinese first spaceship (Shenzhou I). Fourier transform infrared (FTIR), second derivative and two-dimensional infrared (2DIR) correlation spectroscopy were used in analysis. Not much differences between the two spectra were found except the peaks in the range of 1500-1200 cm(-)(1) which was about 7 cm(-)(1) different and indicated the absorption could be initialed from different bonds. SP4 showed different derivative compared with C4 in the second derivative spectra of 1200-800 cm(-)(1). The stronger signal of 2DIR in SP4 indicated the protein content of the seed was changed after spaceflight. It is concluded that spaceflight provided an extreme condition that caused changes of chemical properties in I. indigotica.
In this dataset, we distinguish 15 accessions of Garcinia mangostana from Peninsular Malaysia using Fourier transform-infrared spectroscopy coupled with chemometric analysis. We found that the position and intensity of characteristic peaks at 3600-3100 cm(-) (1) in IR spectra allowed discrimination of G. mangostana from different locations. Further principal component analysis (PCA) of all the accessions suggests the two main clusters were formed: samples from Johor, Melaka, and Negeri Sembilan (South) were clustered together in one group while samples from Perak, Kedah, Penang, Selangor, Kelantan, and Terengganu (North and East Coast) were in another clustered group.