SERS hyperspectral imaging assisted by MCR-ALS for studying polymeric microfilms loaded with paracetamol

Mamián-López, Mónica B.; Poppi, Ronei J.

doi:10.1016/j.microc.2015.07.003

Cited by 19 publications

(7 citation statements)

References 26 publications

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“…In hyperspectral mapping and characterization, including SERS mapping, 119,120 principal components analysis (PCA), a multivariate technique with wide application in pattern recognition, image compression, and sensing routines [121][122][123] has been applied. In PCA, a data matrix is projected into a variance-weighted coordinate system.…”

Section: Sehrs Hyperspectral Mappingmentioning

confidence: 99%

Surface enhanced hyper Raman scattering (SEHRS) and its applications

2017

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Surface enhanced hyper Raman scattering (SEHRS) and its applicationsSurface enhanced hyper Raman scattering (SEHRS), spontaneous, two-photon excited, plasmon-enhanced Raman scattering, provides a wealth of vibrational information that can be useful in many directions of spectroscopy. As featured in:See Being regarded as a non-linear analogue of surface enhanced Raman scattering (SERS), SEHRS shares most of its properties, but also has additional characteristics. They include complementary spectroscopic information resulting from different selection rules and a stronger enhancement due to the non-linearity in excitation. In practical spectroscopy, this can translate to advantages, which include a high selectivity when probing molecule-surface interactions, the possibility of probing molecules at low concentrations due to the strong enhancement, and the advantages that come with excitation in the near-infrared. In this review, we give examples of the wealth of vibrational spectroscopic information that can be obtained by SEHRS and discuss work that has contributed to understanding the effect and that therefore provides directions for SEHRS spectroscopy. Future applications could range from biophotonics to materials research.

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Section: Sehrs Hyperspectral Mappingmentioning

confidence: 99%

Surface enhanced hyper Raman scattering (SEHRS) and its applications

2017

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“…Thus, Raman spectroscopy can measure transparent and opaque samples, in matrices such as powders, tablets, capsules, creams, heterogeneous suspensions, and so forth . Combined with chemometric and imaging techniques, Raman spectroscopy is a powerful tool to obtain spatial and chemical information during the pharmaceutical process, providing a better understanding of the factors that could affect the quality of solid pharmaceutical dosage forms, the possible sources of error in the different manufacturing processes, drug identification, studies of drug–cells interaction, particle size, and so forth …”

Section: Introductionmentioning

confidence: 99%

“…[10] Combined with chemometric and imaging techniques, Raman spectroscopy is a powerful tool to obtain spatial and chemical information during the pharmaceutical process, providing a better understanding of the factors that could affect the quality of solid pharmaceutical dosage forms, the possible sources of error in the different manufacturing processes, drug identification, [11] studies of drug-cells interaction, particle size, and so forth. [12][13][14][15][16] For example, Yves Roggo et al [16] conducted a study on the quality control of end products and detection of counterfeits. For this purpose, a nonlinear classification method (support vector machine) was used.…”

Section: Introductionmentioning

confidence: 99%

“…In these studies, the increase of signal intensity favors the use of Raman spectroscopy for quantitative purposes for several formulations. For example, Mamián‐López and Poppi used a combination of SERS to obtain Raman hyperspectral images of polymeric microfilms loaded with paracetamol. Chemical images were analysed by principal component analysis (PCA) and multivariate curve resolution–alternating least squares (MCR–ALS) with closure constraint, where the mean concentrations of all components were estimated, with relative error values between 3.5–4.9%, of the real concentration of API.…”

Section: Introductionmentioning

confidence: 99%

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Raman microimaging as an analytical technique for simultaneous quantification and localization of active principles in pharmaceutical solid dosage forms

Sanhueza

Meléndrez

Plessing

et al. 2020

J Raman Spectroscopy

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Raman microimaging, as a product of Raman microspectroscopy mapping and multivariate analysis, was used for the localization and quantification of active pharmaceutical ingredients (APIs) in tablets made in laboratory. This was done to develop an analytical strategy to simultaneously recover qualitative and quantitative information of solid dosage forms at a microscopic level by using a nondestructive method. A chemical system, composed of acetaminophen (AMP), caffeine, and one excipient (microcrystalline cellulose), was subjected to chemometric analysis through principal component analysis (PCA) and multivariate curve resolution with alternating least squares (MCR–ALS). This was done by using Raman spectra obtained from microscopic images with pixel sizes of 15 × 15 μm to localize the APIs in the tablets. Partial least squares (PLS) was applied as a calibration method to obtain bulk and single‐pixel concentrations of APIs in the samples. MCR–ALS provided better results than PCA for the localization of APIs. PLS achieved satisfactory root mean standard error values in the external validation set (<4% w/w) in bulk concentration determinations of AMP. This method also achieved concentrations for each pixel of the images, reconstructing images very similar to those obtained by MCR–ALS. Consequently, simultaneous localization and quantification of AMP was possible. Finally, the performance of Raman microimaging was evaluated through estimation of analytical figures of merit (AFOMs) of the technique used to assess the quantification of APIs. This included different calculus of uncertainty in the signal in a technique where the signal/noise ratio is low, and AFOMs for multivariate quantification are not often reported.

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“…In contrast, SERS offers high sensitivity with usually low complexity in sample preparation procedures, and because of these properties, there has been an increase in SERS quantitative applications and with it, the need for applying computational tools to process a big amount of data. [23][24][25] Several research studies have employed methods such as Multivariate Curve Resolution with Alternating Least-Squares (MCR-ALS) to mathematically isolate individual contributions of species of interest or Partial Least Squares (PLS), one of the most popular algorithms to build calibration models. 26 Both methods have the intrinsic property of allowing prediction of the analyte(s) even in the presence of unexpected interferents, known as second-order advantage.…”

Section: Introductionmentioning

confidence: 99%

Cooperative hydrogen-bonding of the adenine–thymine pair as a strategy for lowering the limit of detection of thymine by surface-enhanced Raman spectroscopy

Mamián-López

Cório

Temperini

2016

Analyst

Self Cite

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The formation of cooperative hydrogen bonds between the thymine-adenine pair was used to indirectly determine thymine in aqueous solution by surface-enhanced Raman spectroscopy (SERS), therefore improving the limit of detection (LOD) values up to two orders of magnitude. The concentration of adenine was held constant and SERS spectra over gold nanoparticles were acquired through variable concentrations of thymine. The overall methodology followed a multivariate approach leading us to find the most suitable adenine concentrations to determine thymine and evidence the formation of new species whose response maintains a linear correlation with thymine nominal concentrations. Partial Least Squares (PLS) regression has been applied for modelling the data and close values of the root mean square error of cross-validation (RMSECV) and root mean square error of prediction (RMSEP) were obtained as indicators of model quality for modelling and prediction. The LOD for the thymine determination has been lowered from ∼20 to 0.278 mmol L(-1) with a mean prediction error of 3.3%. It was verified that the improvement in LOD is only possible if the base pair is formed prior to the addition of the plasmonic nanoparticles. Finally, the assessment of the effect of an interference species introducing uracil to the system showed that it was possible to isolate the analyte response from the overall signals.

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SERS hyperspectral imaging assisted by MCR-ALS for studying polymeric microfilms loaded with paracetamol

Cited by 19 publications

References 26 publications

Surface enhanced hyper Raman scattering (SEHRS) and its applications

Surface enhanced hyper Raman scattering (SEHRS) and its applications

Raman microimaging as an analytical technique for simultaneous quantification and localization of active principles in pharmaceutical solid dosage forms

Cooperative hydrogen-bonding of the adenine–thymine pair as a strategy for lowering the limit of detection of thymine by surface-enhanced Raman spectroscopy

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