An innovative spectroscopic approach for qualitative and quantitative evaluation of Mb-CO from myoglobin carbonylation reaction through chemometrics methods

Mansoldo, Felipe Raposo Passos; Berrino, Emanuela; Guglielmi, Paolo; Carradori, Simone; Carta, Fabrizio; Secci, Daniela; Supuran, Claudiu T.; Vermelho, Alane Beatriz

doi:10.1016/j.saa.2021.120602

Cited by 3 publications

(4 citation statements)

References 69 publications

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“…While PCA and MCR-ALS have similar strengths in identifying dataset patterns, they ultimately must deconvolute a dataset into a linear model. As such, MCR-ALS has been used extensively to qualitatively and quantitatively [25][26][27][28][29][30] interpret infrared spectra of multi-component samples. The solvent-salt interactions we have observed have primarily resulted in linear changes in infrared absorption, however, absorbance in these systems has non-linear behavior, as well.…”

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confidence: 99%

Using Machine Learning and Infrared Spectroscopy to Quantify Species Concentrations in Battery Electrolytes

Meyer,

Kinder,

Porter

2023

J. Electrochem. Soc.

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In this research, artificial intelligence, deep learning, and chemometric tools were cou-pled with operando spectroscopy of battery electrolytes to measure species concentra-tions and elucidate molecular interactions. FTIR spectra from an electrolyte composedof LiPF6 in ethylene carbonate (EC) and ethyl methyl carbonate (EMC) were ana-lyzed with principal component analysis (PCA) and a convolutional neural network(CNN) to discern solvation behavior and quantify component concentrations duringcell operation. PCA pinpointed band locations of solvation shifting behavior inthe IR spectra and improved understanding of the relationship between spectral peakchanges, lithium concentrations, and solvation behavior. The CNN was trained withspectral datasets of electrolytes with known lithium and solvent concentrations andmade predictions with high accuracy. Additionally, the CNN interpretedFTIR spectral datasets from a graphite half-cell with EC/EMC/LiPF6 electrolyte anddetermined the lithium concentration in the electrolyte. The CNN alsoobserved lithium depletion events in the graphite anode during battery cycling. Thesedepletion events were previously investigated with traditional spectroscopic techniquesbut with errors in absolute concentration. This research breaks ground onusing computational tools for in situ and operando spectroscopic analysisof battery electrolytes to investigate complex molecular-level phenomena importantfor improving electrolyte transport and stability.

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confidence: 99%

Using Machine Learning and Infrared Spectroscopy to Quantify Species Concentrations in Battery Electrolytes

Meyer,

Kinder,

Porter

2023

J. Electrochem. Soc.

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confidence: 99%

“…Even though the obtained pure variables do not represent a pure component, for systems with a reduced number of components, this approach can serve as a good and fast estimator of the chemical behavior of the system that can be readily compared to recorded spectra and, thus, allows straightforward interpretation by nonchemometricians. 34,35 In this work, LC-QCL-IR hyphenation was performed for in-line monitoring of proteins from coeluting chromatographic peaks. Two case studies involving three and four proteins, respectively, were performed based on SEC, and real-life conditions used in protein purification protocols were applied.…”

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confidence: 99%

“…The advantage of these methods is that they do not require any a priori knowledge about the system, for example, the number or spectra of components, and all information can be deduced from the recorded data set. Even though the obtained pure variables do not represent a pure component, for systems with a reduced number of components, this approach can serve as a good and fast estimator of the chemical behavior of the system that can be readily compared to recorded spectra and, thus, allows straightforward interpretation by nonchemometricians. , …”

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Application of Quantum Cascade Laser-Infrared Spectroscopy and Chemometrics for In-Line Discrimination of Coeluting Proteins from Preparative Size Exclusion Chromatography

et al. 2022

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An external-cavity quantum cascade laser (EC-QCL)-based flow-through mid-infrared (IR) spectrometer was placed in line with a preparative size exclusion chromatography system to demonstrate real-time analysis of protein elutions with strongly overlapping chromatographic peaks. Two different case studies involving three and four model proteins were performed under typical lab-scale purification conditions. The large optical path length (25 μm), high signal-to-noise ratios, and wide spectral coverage (1350 to 1750 cm –1 ) of the QCL-IR spectrometer allow for robust spectra acquisition across both the amide I and II bands. Chemometric analysis by self-modeling mixture analysis and multivariate curve resolution enabled accurate quantitation and structural fingerprinting across the protein elution transient. The acquired concentration profiles were found to be in excellent agreement with the off-line high-performance liquid chromatography reference analytics performed on the collected effluent fractions. These results demonstrate that QCL-IR detectors can be used effectively for in-line, real-time analysis of protein elutions, providing critical quality attribute data that are typically only accessible through time-consuming and resource-intensive off-line methods.

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Recent applications of multiway data modeling for protein analysis by IR spectroscopy

Schwaighofer,

Alcaraz,

Lendl

2024

Data Handling in Science and Technology

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An innovative spectroscopic approach for qualitative and quantitative evaluation of Mb-CO from myoglobin carbonylation reaction through chemometrics methods

Cited by 3 publications

References 69 publications

Using Machine Learning and Infrared Spectroscopy to Quantify Species Concentrations in Battery Electrolytes

Using Machine Learning and Infrared Spectroscopy to Quantify Species Concentrations in Battery Electrolytes

Application of Quantum Cascade Laser-Infrared Spectroscopy and Chemometrics for In-Line Discrimination of Coeluting Proteins from Preparative Size Exclusion Chromatography

Recent applications of multiway data modeling for protein analysis by IR spectroscopy

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