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Advances in Molecular Structure and Interaction Studies Using Near-Infrared Spectroscopy

https://doi.org/10.1021/cr500013u
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Partial least squares for discrimination
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First‐Principles Quantum Calculations on the Infrared Spectrum and Vibrational Dynamics of the Guanine‐Cytosine Base Pair
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Near-infrared analysis of protein secondary structure in aqueous solutions and freeze-dried solids
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A semiclassical self-consistent field (SC SCF) approximation for eigenvalues of coupled-vibration systems
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Investigations of self-consistent field, scf ci and virtual stateconfiguration interaction vibrational energies for a model three-mode system
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Anharmonicity and hydrogen bonding
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Interpretation and prediction of vibrational intensities in infrared spectra: fluorinated methanes
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Interpretation of infrared intensities of some simple hydrides
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Dynamical and structural properties of water/alcohol mixtures
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Principal component analysis
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Evolving factor analysis
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Simultaneous analysis of several spectroscopic titrations with self-modelling curve resolution
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Near-infrared spectroscopy II. Instrumentation and technique
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A study of proton donor-acceptor systems in the overtone region
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Multivariate calibration
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Dispersive and Fourier transform near-infrared spectroscopy of polymeric materials
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The Chemometrics of Imaging Spectroscopy
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Temperature-dependent water structural transitions examined by near-IR and mid-IR spectra analyzed by multivariate curve resolution and two-dimensional correlation spectroscopy
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The vibrational spectrum of (H2O)2: comparison between anharmonic ab initio calculations and neon matrix infrared data between 9000 and 90 cm−1
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Determination of vibrational parameters of methanol from matrix-isolation infrared spectroscopy and ab initio calculations. Part 1 – Spectral analysis in the domain 11000–200cm−1
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The vibrational spectrum of the water trimer: Comparison between anharmonic ab initio calculations and neon matrix infrared data between 11,000 and 90cm−1
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The vibrational spectrum of the water dimer: Comparison between anharmonic ab initio calculations and neon matrix infrared data between 14,000 and 90cm−1
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Multivariate calibration
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Thermal phase behavior of triethylamine–water mixtures studied by near-infrared spectroscopy: band shift of the first overtone of the C–H stretching modes and the phase diagram
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Vibrational anharmonicity of acetic acid studied by matrix-isolation near-infrared spectroscopy and DFT calculation
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A scaled hypersphere interpolation technique for efficient construction of multidimensional potential energy surfaces
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Rotational isomerism of butanols: Infrared, near-infrared and DFT study
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Fundamental absorption frequencies and mean structures at vibrational ground state from quasi-classical direct ab initio MD: Triatomic molecule
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Frequencies and absorption intensities of fundamentals and overtones of NH stretching vibrations of pyrrole and pyrrole–pyridine complex studied by near-infrared/infrared spectroscopy and density-functional-theory calculations
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Ab initio anharmonic calculations of vibrational frequencies of benzene by means of efficient construction of potential energy functions
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Near infrared spectroscopy of organic acids: comparing O H and C H oscillator frequencies and intensities
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MgFe2O4 pigment obtained at low temperature
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CH stretching overtone spectra of trimethyl amine and dimethyl sulfide
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Effect of varying water content on the structure of butyl alcohol/water mixtures: FT-NIR two-dimensional correlation and chemometric studies
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Molecular structure and hydrogen bonding in liquid cyclohexanol and cyclohexanol/water mixtures studied by FT-NIR spectroscopy and DFT calculations
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Conformational and structural studies of 2,2-difluoroethylamine from temperature dependent infrared spectra of xenon solution and ab initio calculations
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The dielectric constant dependence of absorption intensities and wavenumbers of the fundamental and overtone transitions of stretching vibration of the hydrogen fluoride studied by quantum chemistry calculations
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Contrast effect of hydrogen bonding on the acceptor and donor OH groups of intramolecularly hydrogen-bonded OH pairs in diols
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MIR and NIR group spectra of n-alkanes and 1-chloroalkanes
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Review of the most common pre-processing techniques for near-infrared spectra
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Study on self-association of octanols by two-dimensional FT-NIR correlation spectroscopy
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Study of the temperature-dependent near-infrared spectra of water by two-dimensional correlation spectroscopy and principal components analysis
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Effect of temperature and water content on the structure of 1,2-propanediol and 1,3-propanediol: Near-infrared spectroscopic study
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Infrared and Raman spectra, conformational stability and vibrational assignment of 1-chloro-1-silacyclopentane
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Frequency shift or intensity shift? The origin of spectral changes in vibrational spectra
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Molecular structure and hydrogen bonding in 1,2-diaminopropane and 1,3-diaminopropane and their binary mixtures with water studied by NIR spectroscopy and DFT calculations
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Frequencies and absorption intensities of the fundamental and the first overtone of NH stretching vibrations of pyrroleacetylene and pyrroleethylene complexes studied by density-functional-theory calculation
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Effects of static spectrum removal and noise on 2D-correlation spectra of kinetic data
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Near-infrared spectroscopic study of self-association of octanoic acid
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Conformations of nitro-substituted spiropyran and merocyanine studied by low-temperature matrix-isolation infrared spectroscopy and density-functional-theory calculation
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Infrared and UV–visible absorption spectra of hexafluoroacetylacetone in a low-temperature argon matrix. I. Structure of a non-chelated enol-type isomer
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2D FT-NIR and FT-IR correlation analysis of temperature-induced changes of nylon 12
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The importance of cooperativity for the properties of liquid water
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Two-dimensional correlation analysis of variable-temperature Fourier-transform mid- and near-infrared spectra of polyamide 11
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Two-dimensional near-infrared correlation temperature studies of an amorphous polyamide
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Anharmonicity and hydrogen bonding
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Anharmonicity and hydrogen bonding
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The vibrational spectrum of pyrrole (C4H5N) and furan (C4H4O) in the gas phase
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Anharmonicity and hydrogen bonding. III. Analysis of the near infrared spectrum of water trapped in argon matrix
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Chemometrics in spectroscopy. Part 1. Classical chemometrics
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Handbook of Chemometrics and Qualimetrics: Part B
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Molecular self-assembling of chiral and racemic butan-2-ol in carbon tetrachloride solutions
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Application of two-dimensional near-infrared correlation spectroscopy to protein research
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Multivariate curve resolution applied to spectral data from multiple runs of an industrial process
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Elucidation of Species in Alcohol-Water Mixtures Using Near-IR Spectroscopy and Multivariate Statistics
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Statistical Two-Dimensional Correlation Spectroscopy: Its Theory and Applications to Sets of Vibrational Spectra
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Prediction of gasoline octane numbers from near-infrared spectral features in the range 660-1215 nm
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Studies on the Structure of Water Using Two-Dimensional Near-Infrared Correlation Spectroscopy and Principal Component Analysis
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Wavelength Interval Selection in Multicomponent Spectral Analysis by Moving Window Partial Least-Squares Regression with Applications to Mid-Infrared and Near-Infrared Spectroscopic Data
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Applications of Moving Window Two-Dimensional Correlation Spectroscopy to Analysis of Phase Transitions and Spectra Classification
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Modeling Temperature-Dependent Protein Structural Transitions by Combined Near-IR and Mid-IR Spectroscopies and Multivariate Curve Resolution
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Smoothing and Differentiation of Data by Simplified Least Squares Procedures.
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Chemometrics
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The local mode model and overtone spectra: a probe of molecular structure and conformation
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Use of local modes in the description of highly vibrationally excited molecules
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Near Infrared Spectra Of Organic Compounds
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CH Stretching Overtone Spectra and Intensities of Vapor Phase Naphthalene
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Two-Dimensional Fourier Transform Near-Infrared Correlation Spectroscopy Studies of Temperature-Dependent Spectral Variations of Oleyl Alcohol
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Self-Association of cis-9-Octadecen-1-ol in the Pure Liquid State and in Decane Solutions As Observed by Viscosity, Self-Diffusion, Nuclear Magnetic Resonance, Electron Spin Resonance, and Near-Infrared Spectroscopic Measurements
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Photoacoustic Near-Infrared Investigation of Homo-Polypeptides
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Dissociation of dimeric cis-9-octadecenoic acid in its pure liquid state as observed by near-infrared spectroscopic measurement
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Molecular orbital study of acetic acid aggregation. 1. Monomers and dimers
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Vibrational spectral studies of solutions at elevated temperatures and pressures. 5. Raman studies of liquid water up to 300.degree.C
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Raman investigation of the temperature dependence of the bending .nu.2 and combination .nu.2 + .nu.L bands from liquid water
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A simple two-structure model for liquid water
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Structure of Liquid Water Determined from Infrared Temperature Profiling and Evolutionary Curve Resolution
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Hydrogen bonding in optically active and racemic 2-butanol
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Temperature Dependence of Inhomogeneous Broadening: On the Meaning of Isosbestic Points
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Weak Intramolecular Interactions in Ethylene Glycol Identified by Vapor Phase OH−Stretching Overtone Spectroscopy
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Mutual Solubilities of Benzene and Water. Equilibria in the Two Phase Liquid - Liquid Region.
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Solubility of Hydrocarbons in Water Near the Critical Solution Temperatures.
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Effect of Temperature and Concentration on Self-Association of Octan-1-ol Studied by Two-Dimensional Fourier Transform Near-Infrared Correlation Spectroscopy
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A New Possibility of the Generalized Two-Dimensional Correlation Spectroscopy. 1. Sample−Sample Correlation Spectroscopy
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A New Possibility of the Generalized Two-Dimensional Correlation Spectroscopy. 2. Sample−Sample and Wavenumber−Wavenumber Correlations of Temperature-Dependent Near-Infrared Spectra of Oleic Acid in the Pure Liquid State
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OH- and CH-Stretching Overtone Spectra of Catechol
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A New Approach to Vibrational Analysis of Large Molecules by Density Functional Theory: Wavenumber-Linear Scaling Method
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Self-Modeling Curve Resolution Study of Temperature-Dependent Near-Infrared Spectra of Water and the Investigation of Water Structure
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Theoretical Analysis of the CH Stretching Overtone Vibration of 1,2-Dichloroethylene
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Study of the Self-Association of Alcohols by Near-Infrared Spectroscopy and Multivariate 2D Techniques
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Effect of Temperature and Concentration on Self-Association of Octan-3-ol Studied by Vibrational Spectroscopy and Dielectric Measurements
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Near-Infrared Spectroscopic Study of Hydrogen Bonding in Chiral and Racemic Octan-2-ol
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Basic Interactions of Water with Organic Compounds
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Theoretical Analysis on the Fundamental and Overtone OH Stretching Spectra of Several Simple Acids and Alcohols
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Two-Dimensional FT-NIR Correlation Study of Hydrogen Bonding in the Butan-1-ol/ Water System
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Investigations of the Structure of H2O Clusters Adsorbed on TiO2 Surfaces by Near-Infrared Absorption Spectroscopy
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Absolute Intensities of CH Stretching Overtones in Alkenes
inferredcites →https://doi.org/10.1021/jp045041mopenalex-snapshot
Effective One-Dimensional Dipole Moment Function for the OH Stretching Overtone Spectra of Simple Acids and Alcohols
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Influence of Substituents on the Anharmonicity of νs(OH) Vibration in Phenol Derivatives Explored by Experimental and Theoretical Approach
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Effect of Temperature and Concentration on the Structure of N-Methylacetamide−Water Complexes: Near-Infrared Spectroscopic Study
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Hydrogen Bonding of Water in Aqueous Solutions of Trimethylamine-N-oxide and tert-Butyl Alcohol: A Near-Infrared Spectroscopy Study
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Effect of Temperature and Concentration on the Structure of tert-Butyl Alcohol/Water Mixtures: Near-Infrared Spectroscopic Study
inferredcites →https://doi.org/10.1021/jp0549834openalex-snapshot
CH-Stretching Overtone Spectra of cis- and trans-1,3-Pentadiene
inferredcites →https://doi.org/10.1021/jp058075iopenalex-snapshot
Mechanism of Photoinduced Superhydrophilicity on the TiO2 Photocatalyst Surface
inferredcites →https://doi.org/10.1021/jp061547oopenalex-snapshot
Vapor Phase near Infrared Spectroscopy of the Hydrogen Bonded Methanol−Trimethylamine Complex
inferredcites →https://doi.org/10.1021/jp062307bopenalex-snapshot
Effect of Temperature and Concentration on the Structure of sec-Butyl Alcohol and Isobutyl Alcohol/Water Mixtures: Near-Infrared Spectroscopic Study
inferredcites →https://doi.org/10.1021/jp063631+openalex-snapshot
Influence of Intramolecular Hydrogen Bond Strength on OH-Stretching Overtones
inferredcites →https://doi.org/10.1021/jp102479topenalex-snapshot
Infrared and Near-Infrared Study of the Interaction of Amide C═O with Water in Ideally Inert Medium
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Solvent Dependence of Absorption Intensities and Wavenumbers of the Fundamental and First Overtone of NH Stretching Vibration of Pyrrole Studied by Near-Infrared/Infrared Spectroscopy and DFT Calculations
inferredcites →https://doi.org/10.1021/jp201733nopenalex-snapshot
Hydrogen Bonding Effects on the Wavenumbers and Absorption Intensities of the OH Fundamental and the First, Second, and Third Overtones of Phenol and 2,6-Dihalogenated Phenols Studied by Visible/Near-Infrared/Infrared Spectroscopy
inferredcites →https://doi.org/10.1021/jp209118popenalex-snapshot
Absolute Intensities of NH-Stretching Transitions in Dimethylamine and Pyrrole
inferredcites →https://doi.org/10.1021/jp312674ropenalex-snapshot
Theoretical Analysis of Weak Adjacent Substituent Effect on the Overtone Intensities of XH (X = C, O) Stretching Vibrations
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Intramolecular Interactions in 2-Aminoethanol and 3-Aminopropanol
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Combined IR/NIR and Density Functional Theory Calculations Analysis of the Solvent Effects on Frequencies and Intensities of the Fundamental and Overtones of the C═O Stretching Vibrations of Acetone and 2-Hexanone
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Cavity-Enhanced Overtone Spectroscopy of Methanol in Aprotic Solvents: Probing Solute–Solvent Interactions and Self-Associative Behavior
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A Study of Urea-dependent Denaturation of β-Lactoglobulin by Principal Component Analysis and Two-dimensional Correlation Spectroscopy
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Determination of the Hydrate Structure of an Isolated Alcoholic OH in Hydrophobic Medium by Infrared and Near-Infrared Spectroscopy
inferredcites →https://doi.org/10.1021/jp9017162openalex-snapshot
SH-Stretching Vibrational Spectra of Ethanethiol and tert-Butylthiol
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Spectrum of Excess Partial Molar Absorptivity. I. Near Infrared Spectroscopic Study of Aqueous Acetonitrile and Acetone
inferredcites →https://doi.org/10.1021/jp905252jopenalex-snapshot
Insight into the Intermolecular Interactions in [Bmim]BF4/[Amim]Cl−Ethanol−Water Mixtures by Near-Infrared Spectroscopy
inferredcites →https://doi.org/10.1021/jp9112798openalex-snapshot
Overtone Spectra of 2-Mercaptoethanol and 1,2-Ethanedithiol
inferredcites →https://doi.org/10.1021/jp912269vopenalex-snapshot
Structures of Molecules in Ground and Excited Vibrational States from Quasiclassical Direct ab Initio Molecular Dynamics
inferredcites →https://doi.org/10.1021/jp9534186openalex-snapshot
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inferredcites →https://doi.org/10.1021/jp970834copenalex-snapshot
Vibrational Absorption Intensities in Chemical Analysis. 9. The Near-Infrared Spectra of Methyl Branched Alkanes
inferredcites →https://doi.org/10.1021/jp9710852openalex-snapshot
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inferredcites →https://doi.org/10.1021/jp9816115openalex-snapshot
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inferredcites →https://doi.org/10.1021/jp9823704openalex-snapshot
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inferredcites →https://doi.org/10.1021/jp991753eopenalex-snapshot
Resolution Enhancement and Band Assignments for the First Overtone of OH(D) Stretching Modes of Butanols by Two-Dimensional Near-Infrared Correlation Spectroscopy. 3. Thermal Dynamics of Hydrogen Bonding in Butan-1-(ol-d) and 2-Methylpropan-2-(ol-d) in the Pure Liquid States
inferredcites →https://doi.org/10.1021/ma060208qopenalex-snapshot
C−H···OC Hydrogen Bonding and Isothermal Crystallization Kinetics of Poly(3-hydroxybutyrate) Investigated by Near-Infrared Spectroscopy
inferredcites →https://doi.org/10.1021/ma961124sopenalex-snapshot
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inferredcites →https://doi.org/10.1039/a808699kopenalex-snapshot
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inferredcites →https://doi.org/10.1039/b719093jopenalex-snapshot
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inferredcites →https://doi.org/10.1039/c2cp23255copenalex-snapshot
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inferredcites →https://doi.org/10.1039/c2cp40090aopenalex-snapshot
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inferredcites →https://doi.org/10.1039/c3cp52146jopenalex-snapshot
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inferredcites →https://doi.org/10.1039/dc9817100273openalex-snapshot
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inferredcites →https://doi.org/10.1039/df9674300108openalex-snapshot
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inferredcites →https://doi.org/10.1039/ft9959100697openalex-snapshot
Near-IR molar absorption coefficient for the OH-stretching mode of cis-9-octadecenoic acid and dissociation of the acid dimers in the pure liquid state
inferredcites →https://doi.org/10.1039/tf9605600753openalex-snapshot
Solvent effects in vibrational spectroscopy
inferredcites →https://doi.org/10.1051/analusis:199826040061openalex-snapshot
Rheo-optical Fourier-transform NIR spectroscopy of polyamide 11
inferredcites →https://doi.org/10.1063/1.1139895openalex-snapshot
Cavity ring-down optical spectrometer for absorption measurements using pulsed laser sources
inferredcites →https://doi.org/10.1063/1.1448286openalex-snapshot
Isotope effects in liquid water by infrared spectroscopy
inferredcites →https://doi.org/10.1063/1.1506911openalex-snapshot
New ideas for using contracted basis functions with a Lanczos eigensolver for computing vibrational spectra of molecules with four or more atoms
inferredcites →https://doi.org/10.1063/1.1628667openalex-snapshot
Near-infrared spectroscopic study of water at high temperatures and pressures
inferredcites →https://doi.org/10.1063/1.1637580openalex-snapshot
Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation
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Anharmonicity in Polyatomic Molecules. The CH-Stretching Overtone Spectrum of Benzene
inferredcites →https://doi.org/10.1063/1.1764501openalex-snapshot
Ab initio vibrational state calculations with a quartic force field: Applications to H2CO, C2H4, CH3OH, CH3CCH, and C6H6
inferredcites →https://doi.org/10.1063/1.1769356openalex-snapshot
Near infrared study of water-benzene mixtures at high temperatures and pressures
inferredcites →https://doi.org/10.1063/1.1829254openalex-snapshot
Spectroscopic study of mutual solubilities of water and benzene at high temperatures and pressures
inferredcites →https://doi.org/10.1063/1.2336424openalex-snapshot
Hydrogen bonding in liquid and supercritical 1-octanol and 2-octanol assessed by near and midinfrared spectroscopy
inferredcites →https://doi.org/10.1063/1.2960583openalex-snapshot
Isotope effects in liquid water by infrared spectroscopy. II. Factor analysis of the temperature effect on H2O and D2O
inferredcites →https://doi.org/10.1063/1.3408192openalex-snapshot
XH-stretching overtone transitions calculated using explicitly correlated coupled cluster methods
inferredcites →https://doi.org/10.1063/1.3505321openalex-snapshot
Isotope effects in liquid water by infrared spectroscopy. IV. No free OH groups in liquid water
inferredcites →https://doi.org/10.1063/1.435384openalex-snapshot
New numerical methods applied to solving the one-dimensional eigenvalue problem
inferredcites →https://doi.org/10.1063/1.435782openalex-snapshot
Self-consistent field energies and wavefunctions for coupled oscillators
inferredcites →https://doi.org/10.1063/1.441916openalex-snapshot
The effects of symmetry within the local mode picture: A reanalysis of the overtone spectra of the dihalomethanes
inferredcites →https://doi.org/10.1063/1.451383openalex-snapshot
Raman isosbestic points from liquid water
inferredcites →https://doi.org/10.1063/1.452551openalex-snapshot
Evidence for vibronic coupling contributions to overtone intensities in alkyl phenyl ketones
inferredcites →https://doi.org/10.1063/1.452702openalex-snapshot
A theoretical basis for the correlation between bond length and local mode frequency
inferredcites →https://doi.org/10.1063/1.458993openalex-snapshot
Intensities in local mode overtone spectra: Propane
inferredcites →https://doi.org/10.1063/1.461630openalex-snapshot
Infrared spectra of water. I. Effect of temperature and of H/D isotopic dilution
inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot
Density-functional thermochemistry. III. The role of exact exchange
inferredcites →https://doi.org/10.1063/1.4707707openalex-snapshot
Identification of the dimethylamine-trimethylamine complex in the gas phase
inferredcites →https://doi.org/10.1063/1.4767776openalex-snapshot
Optimized coordinates for anharmonic vibrational structure theories
inferredcites →https://doi.org/10.1063/1.4770264openalex-snapshot
Anharmonic coupling of the CH-stretch and CH-bend vibrations of chloroform as studied by near-infrared electroabsorption spectroscopy
inferredcites →https://doi.org/10.1063/1.478635openalex-snapshot
High dimensional anharmonic potential energy surfaces: The case of methane
inferredcites →https://doi.org/10.1063/1.478832openalex-snapshot
Calculation of OH-stretching band intensities of the water dimer and trimer
inferredcites →https://doi.org/10.1063/1.481193openalex-snapshot
Theoretical study of multidimensional proton tunneling in the excited state of tropolone
inferredcites →https://doi.org/10.1063/1.481881openalex-snapshot
Direct vibrational self-consistent field method: Applications to H2O and H2CO
inferredcites →https://doi.org/10.1063/1.4870775openalex-snapshot
Optimized coordinates in vibrational coupled cluster calculations
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A knowledge-based, validated classifier for the identification of aliphatic and aromatic plastics by WorldView-3 satellite data
inferred← citeshttps://doi.org/10.1016/j.rse.2022.113263openalex-snapshot
Identifying distinct plastics in hyperspectral experimental lab-, aircraft-, and satellite data using machine/deep learning methods trained with synthetically mixed spectral data
inferred← citeshttps://doi.org/10.1016/j.saa.2017.05.024openalex-snapshot
Spectra-structure correlations of saturated and unsaturated medium-chain fatty acids. Near-infrared and anharmonic DFT study of hexanoic acid and sorbic acid
inferred← citeshttps://doi.org/10.1016/j.saa.2017.07.001openalex-snapshot
ATR-IR study of skin components: Lipids, proteins and water. Part I: Temperature effect
inferred← citeshttps://doi.org/10.1016/j.saa.2017.07.030openalex-snapshot
Microheterogeneity in CH3OH/CD3OH mixture
inferred← citeshttps://doi.org/10.1016/j.saa.2017.11.059openalex-snapshot
Effects of intermolecular interactions on absorption intensities of the fundamental and the first, second, and third overtones of OH stretching vibrations of methanol and t-butanol‑d9 in n-hexane studied by visible/near-infrared/infrared spectroscopy
inferred← citeshttps://doi.org/10.1016/j.saa.2018.01.022openalex-snapshot
Numerical modeling of polymorphic transformation of oleic acid via near-infrared spectroscopy and factor analysis
inferred← citeshttps://doi.org/10.1016/j.saa.2018.01.041openalex-snapshot
Spectra-structure correlations in NIR region: Spectroscopic and anharmonic DFT study of n-hexanol, cyclohexanol and phenol
inferred← citeshttps://doi.org/10.1016/j.saa.2018.01.068openalex-snapshot
Microheterogeneity in binary mixtures of water with CH3OH and CD3OH: ATR-IR spectroscopic, chemometric and DFT studies
inferred← citeshttps://doi.org/10.1016/j.saa.2018.02.029openalex-snapshot
Anharmonic calculations of frequencies and intensities of O H stretching vibrations of (R)-1,3-butanediol conformers in the fundamentals and first overtones by density functional theory
inferred← citeshttps://doi.org/10.1016/j.saa.2019.01.059openalex-snapshot
High order derivative to investigate the complexity of the near infrared spectra of aqueous solutions
inferred← citeshttps://doi.org/10.1016/j.saa.2019.117183openalex-snapshot
Near-infrared spectroscopic study of molecular interaction in ethanol-water mixtures
inferred← citeshttps://doi.org/10.1016/j.saa.2019.117864openalex-snapshot
Understanding the complexity of the structures in alcohol solutions by temperature–dependent near–infrared spectroscopy
inferred← citeshttps://doi.org/10.1016/j.saa.2020.118046openalex-snapshot
Interaction between tau and water during the induced aggregation revealed by near-infrared spectroscopy
inferred← citeshttps://doi.org/10.1016/j.saa.2020.118854openalex-snapshot
Water as a probe to understand the traditional Chinese medicine extraction process with near infrared spectroscopy: A case of Danshen (Salvia miltiorrhiza Bge) extraction process
inferred← citeshttps://doi.org/10.1016/j.saa.2020.119176openalex-snapshot
How much anharmonicity is in vibrational spectra of CH3I and CD3I?
inferred← citeshttps://doi.org/10.1016/j.saa.2021.119625openalex-snapshot
Current and future research directions in computer-aided near-infrared spectroscopy: A perspective
inferred← citeshttps://doi.org/10.1016/j.saa.2021.120085openalex-snapshot
Spectra-structure correlations in NIR region of polymers from quantum chemical calculations. The cases of aromatic ring, C=O, C≡N and C-Cl functionalities
inferred← citeshttps://doi.org/10.1016/j.saa.2021.120373openalex-snapshot
A new approach to removing interference of moisture from FTIR spectrum
inferred← citeshttps://doi.org/10.1016/j.saa.2021.120417openalex-snapshot
Revealing the interactions of water with cryoprotectant and protein by near–infrared spectroscopy
inferred← citeshttps://doi.org/10.1016/j.saa.2021.120581openalex-snapshot
Insight into the stability of protein in confined environment through analyzing the structure of water by temperature-dependent near-infrared spectroscopy
inferred← citeshttps://doi.org/10.1016/j.saa.2022.120968openalex-snapshot
Random swapping, an effective and efficient way to boost the intensities of cross peaks in a 2D asynchronous spectrum
inferred← citeshttps://doi.org/10.1016/j.saa.2022.121077openalex-snapshot
Association and solubility of chlorophenols in CCl4: MIR/NIR spectroscopic and DFT study
inferred← citeshttps://doi.org/10.1016/j.saa.2022.121438openalex-snapshot
In silico NIR spectroscopy – A review. Molecular fingerprint, interpretation of calibration models, understanding of matrix effects and instrumental difference
inferred← citeshttps://doi.org/10.1016/j.saa.2022.121468openalex-snapshot
Vibrational dynamics of ethosuximide polymorphs. Infrared absorption and inelastic neutron scattering spectroscopy and model calculations
inferred← citeshttps://doi.org/10.1016/j.saa.2022.122004openalex-snapshot
Comprehensive modified approaches to reducing the interference of moisture from an FTIR spectrum and the corresponding second derivative spectrum
inferred← citeshttps://doi.org/10.1016/j.saa.2022.122233openalex-snapshot
Ultra-high resolution near-infrared spectrum by wavelet packet transform revealing the hydrogen bond interactions
inferred← citeshttps://doi.org/10.1016/j.saa.2023.122598openalex-snapshot
A new apparatus and the relevant method to retrieve IR spectra of solutes from the corresponding aqueous solutions
inferred← citeshttps://doi.org/10.1016/j.saa.2023.122674openalex-snapshot
Structures of water on the surface of anatase TiO2 studied by diffuse reflectance near-infrared spectroscopy
inferred← citeshttps://doi.org/10.1016/j.saa.2023.123057openalex-snapshot
State of water in various environments: Aliphatic ketones. MIR/NIR spectroscopic, dielectric and theoretical studies
inferred← citeshttps://doi.org/10.1016/j.saa.2023.123344openalex-snapshot
A low-cost discrete Vis-NIR optical sensing method for the determination of pear internal blackheart
inferred← citeshttps://doi.org/10.1016/j.saa.2024.124790openalex-snapshot
Understanding the structures and interactions in gaseous mixtures of water-alcohol by high-resolution infrared spectroscopy
inferred← citeshttps://doi.org/10.1016/j.saa.2024.124851openalex-snapshot
Soft confinement of water in aliphatic alcohols: MIR/NIR spectroscopic and DFT studies
inferred← citeshttps://doi.org/10.1016/j.saa.2025.126336openalex-snapshot
SADA: An advanced Spectral Attention Denoising Autoencoder for high-fidelity and efficient infrared spectral data generation
inferred← citeshttps://doi.org/10.1016/j.saa.2025.127126openalex-snapshot
MIR/NIR spectroscopic insight into the state of water in aliphatic esters
inferred← citeshttps://doi.org/10.1016/j.saa.2025.127188openalex-snapshot
In-situ NIR spectroscopy study on microgravity-induced articular cartilage degeneration with ResNet-18
inferred← citeshttps://doi.org/10.1016/j.snb.2018.04.093openalex-snapshot
High-speed sex identification and sorting of living silkworm pupae using near-infrared spectroscopy combined with chemometrics
inferred← citeshttps://doi.org/10.1016/j.talanta.2018.02.043openalex-snapshot
Mutual factor analysis for quantitative analysis by temperature dependent near infrared spectra
inferred← citeshttps://doi.org/10.1016/j.talanta.2019.06.026openalex-snapshot
Water as a probe for serum–based diagnosis by temperature– dependent near–infrared spectroscopy
inferred← citeshttps://doi.org/10.1016/j.talanta.2024.127188openalex-snapshot
Integrating progressive screening strategy-based continuous wavelet transform with EfficientNetV2 for enhanced near-infrared spectroscopy
inferred← citeshttps://doi.org/10.1016/j.trac.2025.118195openalex-snapshot
Nondestructive optical and spectroscopic techniques combined with machine learning for identifying solid waste: A review
inferred← citeshttps://doi.org/10.1016/j.trac.2025.118254openalex-snapshot
Interpretability in near-infrared (NIR) spectroscopy: Current pathways to the long-standing challenge
inferred← citeshttps://doi.org/10.1016/j.vibspec.2019.103006openalex-snapshot
Rapid drying-free determination of pure cashmere content in scoured cashmere using a novel method of NIR spectroscopy combined with moisture elimination and spectral reconstruction strategy
inferred← citeshttps://doi.org/10.1016/j.vibspec.2022.103390openalex-snapshot
Research progress and the application of near-infrared spectroscopy in protein structure and molecular interaction analysis
inferred← citeshttps://doi.org/10.1016/j.vibspec.2023.103496openalex-snapshot
Spectral comparison of nanoporous silica-adsorbed organic molecules with gaseous and liquid states using a new waveguide technology
inferred← citeshttps://doi.org/10.1016/j.wasman.2023.12.053openalex-snapshot
Rapid characterization of sulfur and phosphorus in organic waste by near infrared spectroscopy
inferred← citeshttps://doi.org/10.1016/s1872-2067(24)60177-4openalex-snapshot
Metal species confined in metal-organic frameworks for CO2 hydrogenation: Synthesis, catalytic mechanisms, and future perspectives
inferred← citeshttps://doi.org/10.1021/acs.analchem.4c04786openalex-snapshot
Deep Learning for Generating Phase-Conditioned Infrared Spectra
inferred← citeshttps://doi.org/10.1021/acs.analchem.5c00370openalex-snapshot
Near-Infrared Spectral Evidence for Water Structures in Icing by Chemometrics and Simulation
inferred← citeshttps://doi.org/10.1021/acs.analchem.5c03126openalex-snapshot
Explainable Machine Learning for Characterizing Unknown Molecular Structures in Infrared Spectra
inferred← citeshttps://doi.org/10.1021/acs.analchem.5c03785openalex-snapshot
Real-Time Mid-IR Spectroscopy Inside Reactors with a Modular Endoscopic Probe
inferred← citeshttps://doi.org/10.1021/acs.analchem.6c01498openalex-snapshot
Impurity Detection and Quantification in Polymer Films by Two-Dimensional Infrared Spectroscopic Imaging and Multivariate Analysis
inferred← citeshttps://doi.org/10.1021/acs.analchem.9b03302openalex-snapshot
Identifying Chemical, Physical, and Instrumental Matrix Matched Samples by Leveraging Spectral Model Regression Vectors
inferred← citeshttps://doi.org/10.1021/acs.chemrev.6b00551openalex-snapshot
Halogen-Mediated Conversion of Hydrocarbons to Commodities
inferred← citeshttps://doi.org/10.1021/acs.iecr.3c03771openalex-snapshot
Weakly Adsorbed CO2 and H2O Species on Monoethanolamine Films in a Room-Temperature CO2 and Direct Air Capture Cycle: An In Situ Infrared Study
inferred← citeshttps://doi.org/10.1021/acs.jced.5c00226openalex-snapshot
Supramolecular Interactions of a Biguanide-Type Antidiabetic Drug and d -(+)-Glucose in Aqueous Solution: Exploring the Role of Temperature and Concentration
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c01358openalex-snapshot
Accelerated Bayesian Inference for Molecular Simulations using Local Gaussian Process Surrogate Models
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c11619openalex-snapshot
Graphical Transition Moment Decomposition and Conceptual Density Functional Theory Approaches to Study the Fundamental and Lower-Level Overtone Absorption Intensities of Some OH Stretching Vibrations
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c07668openalex-snapshot
A Density Functional Theory/Time-Dependent Density Functional Theory Investigation into the Structural Origins of Environmental Persistence and Mobility in the Herbicide Benzobicyclon and Its Hydrolysates
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b04470openalex-snapshot
Spectroscopic and Computational Study of Acetic Acid and Its Cyclic Dimer in the Near-Infrared Region
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b11734openalex-snapshot
Influence of Non-fundamental Modes on Mid-infrared Spectra: Anharmonic DFT Study of Aliphatic Ethers
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b00646openalex-snapshot
Temperature Drift of Conformational Equilibria of Butyl Alcohols Studied by Near-Infrared Spectroscopy and Fully Anharmonic DFT
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b01713openalex-snapshot
Conformational Changes in 5-Methoxyindole: Effects of Thermal, Vibrational, and Electronic Excitations
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b02053openalex-snapshot
Correlations between Structure and Near-Infrared Spectra of Saturated and Unsaturated Carboxylic Acids. Insight from Anharmonic Density Functional Theory Calculations
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b08693openalex-snapshot
Spectroscopic and Quantum Mechanical Calculation Study of the Effect of Isotopic Substitution on NIR Spectra of Methanol
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b02170openalex-snapshot
Overtones of νC≡N Vibration as a Probe of Structure of Liquid CH3CN, CD3CN, and CCl3CN: Combined Infrared, Near-Infrared, and Raman Spectroscopic Studies with Anharmonic Density Functional Theory Calculations
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b11025openalex-snapshot
Toward Fully Unsupervised Anharmonic Computations Complementing Experiment for Robust and Reliable Assignment and Interpretation of IR and VCD Spectra from Mid-IR to NIR: The Case of 2,3-Butanediol and trans-1,2-Cyclohexanediol
inferred← citeshttps://doi.org/10.1021/acs.jpcb.3c01803openalex-snapshot
Variations in the Protein Hydration and Hydrogen-Bond Network of Water Molecules Induced by the Changes in the Secondary Structures of Proteins Studied through Near-Infrared Spectroscopy
inferred← citeshttps://doi.org/10.1021/acs.jpcb.8b04862openalex-snapshot
NIR Spectra Simulations by Anharmonic DFT-Saturated and Unsaturated Long-Chain Fatty Acids
inferred← citeshttps://doi.org/10.1021/acs.jpcb.9b06285openalex-snapshot
IR Spectra of Crystalline Nucleobases: Combination of Periodic Harmonic Calculations with Anharmonic Corrections Based on Finite Models
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b02876openalex-snapshot
Photoacoustic Fourier Transform Near- and Mid-Infrared Spectroscopy for Measurement of Energy Levels of Electron Trapping Sites in Titanium(IV) Oxide Photocatalyst Powders
inferred← citeshttps://doi.org/10.1021/acs.macromol.5c02000openalex-snapshot
Phenothiazine-Based Polyaniline Fibers: Impact of Fiber Architecture on Electrical Properties
inferred← citeshttps://doi.org/10.1021/acsami.2c18388openalex-snapshot
Site-Selective Occupancy Control of Cr Ions toward Ultrabroad-Band Infrared Luminescence with a Spectral Width up to 419 nm
inferred← citeshttps://doi.org/10.1021/acsanm.4c00782openalex-snapshot
Hollow Core–Shell Fe 3 O 4 @PPy Nanocomposites with Tunable Microwave Absorption Frequencies and High Reflection Loss
inferred← citeshttps://doi.org/10.1021/acsomega.2c02282openalex-snapshot
Selection of the Effective Characteristic Spectra Based on the Chemical Structure and Its Application in Rapid Analysis of Ethanol Content in Gasoline
inferred← citeshttps://doi.org/10.1021/acsomega.3c00861openalex-snapshot
Fast-Training Deep Learning Algorithm for Multiplex Quantification of Mammalian Bioproduction Metabolites via Contactless Short-Wave Infrared Hyperspectral Sensing
inferred← citeshttps://doi.org/10.1021/acsomega.5c02405openalex-snapshot
Unlocking the Potential of Machine Learning in Enhancing Quantum Chemical Calculations for Infrared Spectral Prediction
inferred← citeshttps://doi.org/10.1021/jacs.5c07600openalex-snapshot
Tailoring Artificial Hydration Microenvironments in Covalent Organic Frameworks for Enhanced Enzymatic Catalysis in Organic Media
inferred← citeshttps://doi.org/10.1038/s41467-026-70998-9openalex-snapshot
Zipper-inspired molecular polarity strategy enabling robust adhesive hydroplastics as sustainable plastic substitutes
inferred← citeshttps://doi.org/10.1038/s41598-019-45945-yopenalex-snapshot
Systematic discovery about NIR spectral assignment from chemical structural property to natural chemical compounds
inferred← citeshttps://doi.org/10.1038/s41598-019-53827-6openalex-snapshot
Simulated NIR spectra as sensitive markers of the structure and interactions in nucleobases
inferred← citeshttps://doi.org/10.1038/s41598-020-58417-5openalex-snapshot
Understanding hyaluronic acid induced variation of water structure by near-infrared spectroscopy
inferred← citeshttps://doi.org/10.1038/s41598-025-85930-2openalex-snapshot
Exploration of linear and interpretable models for quantification of cell parameters via contactless short-wave infrared hyperspectral sensing
inferred← citeshttps://doi.org/10.1038/s41598-026-44169-1openalex-snapshot
Gravitational effects on the hydrogen bond network of water and ionic solutions revealed by near infrared spectroscopy under simulated microgravity
inferred← citeshttps://doi.org/10.1039/c5cp07027aopenalex-snapshot
Absorption intensity changes and frequency shifts of fundamental and first overtone bands for OH stretching vibration of methanol upon methanol–pyridine complex formation in CCl 4 : analysis by NIR/IR spectroscopy and DFT calculations
inferred← citeshttps://doi.org/10.1039/c6cp00924gopenalex-snapshot
A spectroscopic and theoretical study in the near-infrared region of low concentration aliphatic alcohols
inferred← citeshttps://doi.org/10.1039/c6ra04595bopenalex-snapshot
Microheterogeneity in binary mixtures of methanol with aliphatic alcohols: ATR-IR/NIR spectroscopic, chemometrics and DFT studies
inferred← citeshttps://doi.org/10.1039/c6ra18692kopenalex-snapshot
Microheterogeneity in binary mixtures of aliphatic alcohols and alkanes: ATR-IR/NIR spectroscopic and chemometric studies
inferred← citeshttps://doi.org/10.1039/c6ra18912aopenalex-snapshot
Glucose induced variation of water structure from temperature dependent near infrared spectra
inferred← citeshttps://doi.org/10.1039/c8cp07153eopenalex-snapshot
Understanding the role of water in the aggregation of poly( N , N -dimethylaminoethyl methacrylate) in aqueous solution using temperature-dependent near-infrared spectroscopy
inferred← citeshttps://doi.org/10.1039/c8dt01343hopenalex-snapshot
From monomeric complexes to double-stranded helicates constructed around trans -TiO 4 N 2 motifs with intramolecular inter-ligand hydrogen-bonding interactions
inferred← citeshttps://doi.org/10.1039/c9cp05594kopenalex-snapshot
Solvation effects on wavenumbers and absorption intensities of the OH-stretch vibration in phenolic compounds – electrical- and mechanical anharmonicity via a combined DFT/Numerov approach
inferred← citeshttps://doi.org/10.1039/c9cp05886aopenalex-snapshot
Spectroscopic evidence of a particular intermolecular interaction in iodomethane–ethanol mixtures: the cooperative effect of halogen bonding, hydrogen bonding, and the solvent effect
inferred← citeshttps://doi.org/10.1039/d0cs01602kopenalex-snapshot
Advances, challenges and perspectives of quantum chemical approaches in molecular spectroscopy of the condensed phase
inferred← citeshttps://doi.org/10.1039/d1an00151eopenalex-snapshot
Quantitative vibrational spectroscopy on liquid mixtures: concentration units matter
inferred← citeshttps://doi.org/10.1039/d1ay00124hopenalex-snapshot
Advances in differentiation and identification of foodborne bacteria using near infrared spectroscopy
inferred← citeshttps://doi.org/10.1039/d1cp02103fopenalex-snapshot
Solvent effect on the competition between weak and strong interactions in phenol solutions studied by near-infrared spectroscopy and DFT calculations
inferred← citeshttps://doi.org/10.1039/d1nr02478gopenalex-snapshot
Probing the plasmon-driven Suzuki–Miyaura coupling reactions with cargo-TERS towards tailored catalysis
inferred← citeshttps://doi.org/10.1039/d1sm00151eopenalex-snapshot
Thermally induced and physically cross-linked hydrogel doped with graphene oxide for controlled release
inferred← citeshttps://doi.org/10.1039/d1tc05289fopenalex-snapshot
Spectrally tunable and thermally stable near-infrared luminescence in Na 3 Sc 2 (PO 4 ) 3 :Cr 3+ phosphors by Ga 3+ co-doping for light-emitting diodes
inferred← citeshttps://doi.org/10.1039/d2cp05350kopenalex-snapshot
A new approach to recognizing the correct pattern of cross-peaks from a noisy 2D asynchronous spectrum by detecting intrinsic symmetry via the Kolmogorov–Smirnov test
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