First derivative ATR-FTIR spectroscopic method as a green tool for the quantitative determination of diclofenac sodium tablets

Fahelelbom, Khairi M. S.; Saleh, Abdullah; Mansour, Ramez; Sayed, Sadik

doi:10.12688/f1000research.22274.2

Cited by 12 publications

(12 citation statements)

References 19 publications

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“…The function provided the basic tool that allows the spectrometer resolution to be tuned to the degree required to greatly enhance the band separation of each spectrum. 20 The average spectra of each group, and each sample separately, were calculated. The spectra of the controls were subtracted from the average cancer spectra in order to obtain an overview of the differences between the spectra of the study groups and to be able to choose the spectral bands that provided the most information and relevance for the statistical analysis.…”

Section: ■ Materials and Methodsmentioning

confidence: 99%

“…First derivative spectra was calculated simply by taking the difference in absorbance between two closely spaced wavelengths for all wavelengths: where the derivative amplitude, D λ , was calculated for a wavelength intermediate between the two absorbance wavelengths. For the second-derivative determination three closely spaced wavelength values were used: The function provided the basic tool that allows the spectrometer resolution to be tuned to the degree required to greatly enhance the band separation of each spectrum …”

Section: Methodsmentioning

confidence: 99%

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One-Drop Serum Screening Test for Anal Cancer in Men via Infrared Attenuated Total Reflection Spectroscopy

et al. 2022

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Rare cancers are a challenge for clinical practice, the treatment experience at major centers to which rare cancers are referred is limited and are the most difficult to diagnose. Research to identify causes or develop prevention and early detection strategies is extremely challenging. Anal cancer is an example of a rare cancer, with the human papillomavirus (HPV) infection being the most important risk factor associated. In the early stages, anal cancer does not exhibit evident symptoms. This disease is diagnosed by means of anoscopy, which diagnoses some cases of early cancer; nevertheless, sensitivity of this test ranges between 47 and 89%. Therefore, the development of new, effective, and evidence-based screening methodologies for the early detection of rare cancers is of great relevance. In this study, the potential of ATR-FTIR spectroscopy has been explored as a sensitive, nondestructive, and inexpensive analytical method for developing disease screening platforms in serum. Spectral differences were found in the regions of 1700−1100 and 1700−1400 cm −1 between the control group and the anal cancer group related to the presence of proteins and nucleic acids. The chemometric analysis presented differences in the spectral fingerprints for both spectral regions with a high sensitivity ranging from 95.2 to 99.9% and a specificity ranging from 99.2 to 100%. This is the first step that we report for a methodology that is fast, nondestructive, and easy to perform, and the high sensitivity and specificity of the method are the basis for extensive research studies to implement these technologies in the clinical field.

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Section: ■ Materials and Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

One-Drop Serum Screening Test for Anal Cancer in Men via Infrared Attenuated Total Reflection Spectroscopy

et al. 2022

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“…Many attempts were suggested for using derivative IR in determination diclofenac sodium in its formulations, but the results indicated that the first derivative spectra are the best technique for determination of diclofenac sodium. The first derivative spectra deleted IR band overlapping with the band understudies and increased sensitivity without any interference of the other band's [19].…”

Section: Quantitative Analysis Examplementioning

confidence: 99%

IR Spectroscopy in Qualitative and Quantitative Analysis

Othman¹

2023

Infrared Spectroscopy - Perspectives and Applications

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The infrared technique is one of the oldest techniques; it deals with the frequencies of bond vibration in a molecule. The main uses of this technique are to identify and determine components in various organic or inorganic compounds. In this technique, a part of the incident infrared radiation is absorbed by the molecules of the sample and the other is transmitted. The favorite method of infrared spectroscopy is FTIR (Fourier transform infrared). There have been many developments in using IR technique in qualitative and quantitative analyses, including the first and second derivatives of the infrared spectrum. IR rays do not damage the exposed skin like other rays such as ultraviolet light. It must be mentioned that the IR technique was used in hyphenated techniques (instead of the detector in chromatographic device), for example, after separation by gas chromatography detected by IR. Also, this chapter contains essential information about Raman spectroscopy. Infrared spectroscopy is a technique that has acceptable accuracy and sensitivity to be one of the most important analytical techniques used in the qualitative analysis, and also, it is used in the quantitative estimation of compounds through measuring the transmitted or absorption intensity of the active groups.

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“…Maximum normalisation followed the smoothing step to achieve the same range (0-1) for the spectral data (Rinnan et al, 2009). Finally, the first derivative was applied to clarify the absorption bands and eliminate overlapping between neighbouring peaks (Fahelelbom et al, 2020).…”

Section: Soil Analyses and Spectral Measurementmentioning

confidence: 99%

Combining mid infrared spectroscopy with stacked generalisation machine learning for prediction of key soil properties

Nawar

Mouazen

2022

European J Soil Science

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Accurate assessment of key soil attributes such as soil organic carbon (OC), available phosphorus (P), and available potassium (K) using mid‐infrared spectroscopy (MIRS) is essential for better soil management in precision agriculture. However, the calibration of the portable version of MIRS is more challenging than the benchmark technologies, hence, demanding more efficient modelling methods to provide accurate outcomes. This research aims to use the stacked generalisation machine learning (SG–ML) framework, combining support vector machine (SVM), gradient boosted regression (GBR), and random forest (RF), using linear ridge regression as a meta learner, for predicting OC, P, and K using MIR spectra of 375 soil samples collected from four farms (Flanders, Belgium). The performance of the SG–ML models was compared with the multilayer perceptron (MLP) deep learning (DL) method. Results showed the superiority of the SG–ML method over the corresponding single ML and DL models. The predictive performance of SG–ML using the validation set was excellent for the three soil attributes, with coefficient of determination (R2) and root mean square error (RMSE) values of 0.88% and 0.10%, 0.85 and 4.53 mg 100 g−1, and 0.84 and 3.87 mg 100 g−1 for OC, K, and P, respectively. The performance of DL models were good for OC (R2 = 0.65, and RMSE = 0.17%), poor for K (R2 = 0.58 and RMSE = 7.59 mg 100 g−1), and very poor for P (R2 = 0.46, and RMSE = 6.57 mg 100 g−1). The SG–ML reduced the prediction RMSE by 10% to 31%, compared with the single ML (SVM, RF, and GBR) models. In summary, the proposed stacking method is a powerful modelling tool for the accurate prediction of key soil attributes using portable MIRS. Highlights Machine learning (ML) and deep learning (DL) models were developed based on mid‐infrared soil spectra. The stacked generalisation ML (SG–ML) was compared with ML and DL for predicting OC, P, and K. SG–ML models outperformed ML (GBR, RF, and SVM) and deep learning (DL) models. The SG–ML models significantly decreased RMSE by 10% to 31% compared with the single ML models.

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First derivative ATR-FTIR spectroscopic method as a green tool for the quantitative determination of diclofenac sodium tablets

Cited by 12 publications

References 19 publications

One-Drop Serum Screening Test for Anal Cancer in Men via Infrared Attenuated Total Reflection Spectroscopy

One-Drop Serum Screening Test for Anal Cancer in Men via Infrared Attenuated Total Reflection Spectroscopy

IR Spectroscopy in Qualitative and Quantitative Analysis

Combining mid infrared spectroscopy with stacked generalisation machine learning for prediction of key soil properties

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