Application of chemometrics using direct spectroscopic methods as a QC tool in pharmaceutical industry and their validation

Wulandari, Lestyo; Idroes, Rinaldi; Noviandy, Teuku Rizky; Indrayanto, Gunawan

doi:10.1016/bs.podrm.2021.10.006

Cited by 18 publications

(14 citation statements)

References 67 publications

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“…BRM of each specified herb should be used for preparing SITM and SSTM. The availability of authentic herb/botanical reference materials and/or stable standardized mixtures of herbs and/or extracts with exact compositions as validation samples are crucial for qualitative and quantitative assessment of HMs using chemical profiling or fingerprinting ( Wulandari et al, 2022 ).…”

Section: Fingerprint Data Analysis Using Chemometric Approachmentioning

confidence: 99%

“…This evaluation should be performed according to the general chapters of the USP 44-NF 39 (1225) (USP44-NF39, 2021 h), (1210) (USP44-NF39, 2021 g), and/or the AOAC guidelines ( AOAC, 2019 ). Unfortunately, many published works do not report the method validation completely, as described in Tables 6, 7, and 8 of our recent book chapter ( Wulandari et al, 2022 ). Without method validation, the reliability of the reported data cannot be ascertained.…”

Section: Fingerprint Data Analysis Using Chemometric Approachmentioning

confidence: 99%

“…Without method validation, the reliability of the reported data cannot be ascertained. Detailed discussions regarding the development, validation, and standardization of analytical methods (qualitative and quantitative) using chemometrics have been previously described ( Rohman and Windarsih, 2020 ; Wulandari et al, 2022 ).…”

Section: Fingerprint Data Analysis Using Chemometric Approachmentioning

confidence: 99%

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Advances in Fingerprint Analysis for Standardization and Quality Control of Herbal Medicines

2022

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Herbal drugs or herbal medicines (HMs) have a long-standing history as natural remedies for preventing and curing diseases. HMs have garnered greater interest during the past decades due to their broad, synergistic actions on the physiological systems and relatively lower incidence of adverse events, compared to synthetic drugs. However, assuring reproducible quality, efficacy, and safety from herbal drugs remains a challenging task. HMs typically consist of many constituents whose presence and quantity may vary among different sources of materials. Fingerprint analysis has emerged as a very useful technique to assess the quality of herbal drug materials and formulations for establishing standardized herbal products. Rather than using a single or two marker(s), fingerprinting techniques take great consideration of the complexity of herbal drugs by evaluating the whole chemical profile and extracting a common pattern to be set as a criterion for assessing the individual material or formulation. In this review, we described and assessed various fingerprinting techniques reported to date, which are applicable to the standardization and quality control of HMs. We also evaluated the application of multivariate data analysis or chemometrics in assisting the analysis of the complex datasets from the determination of HMs. To ensure that these methods yield reliable results, we reviewed the validation status of the methods and provided perspectives on those. Finally, we concluded by highlighting major accomplishments and presenting a gap analysis between the existing techniques and what is needed to continue moving forward.

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Section: Fingerprint Data Analysis Using Chemometric Approachmentioning

confidence: 99%

Section: Fingerprint Data Analysis Using Chemometric Approachmentioning

confidence: 99%

Section: Fingerprint Data Analysis Using Chemometric Approachmentioning

confidence: 99%

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Advances in Fingerprint Analysis for Standardization and Quality Control of Herbal Medicines

2022

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“…10,13−15 Thus, this study can be further developed to look at the characteristics and number of compounds contained by patchouli based on several factors, such as taking a chemometric approach to analyze the presence of impurities (adulteration). 6,14,16,17 Fourier transform infrared spectroscopy (FTIR) and chemometrics have been widely used in the analysis of oils for source identification and adulteration detection. One example is the use of attenuated total reflectance (ATR)-FTIR spectroscopy and chemometrics for the discrimination of furnace oil, gas oil, and mazut oil.…”

Section: Introductionmentioning

confidence: 99%

Partial Least Squares-Discriminant Analysis Classification for Patchouli Oil Adulteration Detection by Fourier Transform Infrared Spectroscopy in Combination with Chemometrics

et al. 2023

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This study aims to test chemometrically partial least squares-discriminant analysis (PLS-DA) classification models to detect the adulteration of patchouli oil (PO) with gurjun balsam oil (GBO) by utilization of Fourier transform infrared spectroscopy. Unsupervised analysis was tested using the pattern recognition method using the principal component analysis model against the original spectrum at wavenumbers 4000–500 cm–1 and at the fingerprint area (1800–600 cm–1). Model testing was also carried out on the spectrum that had been pre-processed using the standard normal variate, second derivative Savitzky–Golay, and normalization approaches. Variable Y samples used were certified reference material (CRM), PO, GBO, and PO forged with GBO (PGBO) with a counterfeiting ratio of 0.5 (v/v) to 10% (v/v) with an interval of 0.5%. The same treatment was carried out on testing of the PLS-DA model. In pattern recognition tests, the best separation of the original spectrum was obtained at wavenumbers 1800–600 cm–1. The model was further tested on PLS-DA by making assumptions or codes for CRM, PO, GBO, and PGBO as +2, +1, 0, and −1, respectively. The results of the model analysis showed that even at the lowest counterfeiting ratio (0.5%), the presence of counterfeiting material was detected by the PLS-DA model. The RMSEC value is close to zero with a value of 0.22, and the R square is close to 1, which is 0.954. This very significant separation is clearly illustrated in the loading plot and bi-plot due to the contribution of chemical compounds in the GBO that undergo vibration at wavenumbers 603, 786, and 1386 cm–1. Validation of the PLS-DA model was carried out strongly using the PLS model, and it showed that the difference between the calibration concentration and the prediction was very low (average 0.45) with an accuracy percent above 99%. The efficacy of the model is further substantiated by the consistent and precise values of sensitivity and selectivity, obtained from both the training set and test set.

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“…The need for an instrument that provides fast, sensitive and accurate results is the ATR-FTIR spectroscopic. [9][10][11] Attenuated Total Reflectance -Fourier Transform Infrared (ATR -FTIR) is an instrument that helps to read the spectrum, and functional groups of a compound. FTIR spectrum contains multivariate data in the form of absorbance in the range of wave numbers 4000 -650 cm -1 .…”

Section: Introductionmentioning

confidence: 99%

Fingerprint and Multivariate Analysis of Apium Graveolens L. From Different Geographic with Spectroscopic ATR-FTIR

Martian¹,

Kesuma²,

Angraini³

2023

Pharmacogn J.

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Background: Apium graveolens L. or widely known as celery is a plant that comes from the Apiaceae family. Apium graveolens L. is found in the Indonesian Herbal Pharmacopoeia as a nutritious plant. Plants that spread throughout Indonesia, both highlands and lowlands, contain 3-n-butylphthalide, D-limonene, Linalool, Luteolin, Apigenin and Apiin compounds. Differences in geographical location of growth resulted in differences in the content and concentration of Apium graveolens L. Aim and Objectives: This study was conducted to determine the differences of Apium graveolens L. based on its distribution in Indonesia. Indonesia does not yet have a standard for Apium graveolens L. Material and Methods: this research uses Apium graveolens provided by the Center for Research and Development of Traditional Medicinal and Medicinal Plants (B2P2TOOT) Tawangmangu. 10 samples from different regions in Indonesia will be read using the ATR-FTIR instrument in the finger print area as well as PCA (principal principal) multivariate analysis. component analysis) and HCA (Hierarchical Clustering Analysis). Results: The PCA results show the highest number of variants on PC 1 91,98% and PC 2 variants at 4,71%. In the quadrant 4 score plot, it was found that there was a closeness between the standard sample and the S2 sample (Materia Medika Batu). Conclusion: The result of this study is that there is a mutually supportive relationship from spectrum readings, sample location (temperature, soil moisture content, height (m a.s.l) with multivariate analysis (PCA, HCA results) when compared to the geographic location of each sample.

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Application of chemometrics using direct spectroscopic methods as a QC tool in pharmaceutical industry and their validation

Cited by 18 publications

References 67 publications

Advances in Fingerprint Analysis for Standardization and Quality Control of Herbal Medicines

Advances in Fingerprint Analysis for Standardization and Quality Control of Herbal Medicines

Partial Least Squares-Discriminant Analysis Classification for Patchouli Oil Adulteration Detection by Fourier Transform Infrared Spectroscopy in Combination with Chemometrics

Fingerprint and Multivariate Analysis of Apium Graveolens L. From Different Geographic with Spectroscopic ATR-FTIR

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