SIRS-SS:  A System for Simulating IR/Raman Spectra. 1. Substructure/Subspectrum Correlation

Yao, Jianhua; Fan, Bo; Panaye, Annick; Yuan, Shuofeng; Li, Jianfeng

doi:10.1021/ci010010z

Cited by 9 publications

(7 citation statements)

References 31 publications

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“…[3][4][5][6][7][8][9][10] In the past ve years, several authors have developed some computer program s in order to simulate the infrared (IR ) spectra. 11 They are based on the following methods: semi-empirical quantum calculations, 12,13 ab initio quantum calculations, 14,15 structural/ spectral similarities, [16][17][18][19] cluster analysis, 20 and substructure/subspectrum correlation. 11,21 Additionally, many researchers have realized that it is important to look at the fundamental optical properties of materials, i.e., the index of refraction or the dielectric constant, and use techniques based on Kram ers-Kronig (KK ) to extract this inform ation from re ection, transmission, and attenuated total reection (ATR ) m easurements.…”

Section: Introductionmentioning

confidence: 99%

Fourier Transform Infrared Attenuated Total Reflection and Transmission Spectra Studied by Dispersion Analysis

MacDonald

Bureau

2003

Appl Spectrosc

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Fourier transform infrared transmission (FT-IR) and attenuated total reflection (ATR) spectra of water-ethanol mixtures are recorded and reconstructed thanks to a causal dispersion analysis technique. As expected, the Beer's law technique is an empirical approximate method that cannot account for complex spectral features. On the other hand, a rigorous analysis performed by using the theoretical optical paths for both experimental techniques and Gaussian dispersion analysis (GDA) allows the dielectric functions of the pure liquids to be calculated. Simulations of the whole mid-infrared spectra in the range 500-4000 cm(-1) match the experimental data very well, whatever the water-ethanol mixtures. This method is a powerful tool to quantify such model mixtures and more generally could be the first step toward software for assistance to the FT-IR spectrum analysis.

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Section: Introductionmentioning

confidence: 99%

Fourier Transform Infrared Attenuated Total Reflection and Transmission Spectra Studied by Dispersion Analysis

MacDonald

Bureau

2003

Appl Spectrosc

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“…The found fragment will be masked after this step, leading to a rapid decrease of the number of untreated atoms to be examined and then accelerating the search. On the other hand, as indicated in the preceding paper, in some cases, vibrations are not localized on a particular bond (or a couple of bonds) and do not affect larger fragments, as the breathing mode of benzene, or the CO stretching vibrations of anhydrides. If a special fragment is broken into several substructures (Atom-Centered FRELs or Bond-Centered FRELs), the simulated spectral peaks will be the result of simple addition of several subspectra asociated to the corresponding Atom-Centered FRELs or Bond-Centered FRELs.…”

Section: Simulationmentioning

confidence: 78%

“…This also allows for giving a better prediction in such cases where the characteristic wavenumber may be different from those of heavier homologues, or symmetry significantly modify the spectrum. The construction of these four databases has been reported in precedent paper …”

Section: Simulationmentioning

confidence: 99%

“…In our precedent paper, 1 we reported the principle of a computer aided simulation system, SIRS-SS, for predicting IR/RAMAN spectra. Based on the principle of substructure/ subspectrum correlation, relationships have been established between an extended set of about 500 molecular fragments and corresponding characteristic IR/RAMAN wavenumbers, via linked databases.…”

Section: Introductionmentioning

confidence: 99%

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SIRS-SS: A System for Simulating IR/Raman Spectra. 2. Procedures and Performance

Yao

Fan

Panaye

et al. 2002

J. Chem. Inf. Comput. Sci.

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This paper is devoted to the description of procedures used in our IR/RAMAN spectrum simulation system, based on substructure/subspectrum correlations established between linked databases. The search is performed in the following order: small molecules/specific fragments/atom centered FRELs (FREL: FRagment centered on an Environment which is Limited)/bond focused FRELs. Comparative study with several reported methods has been carried out to show good performance of this software both for IR and RAMAN spectrum simulation.

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“…For groundbased measurement, gases are measured by FT-IR spectroscopy in an open-path in situ configuration (Russwurm and Childers, 2006) or via extractive sampling into a closed multi-pass cell (Spellicy and Webb, 2006). These techniques have been used to sample urban smog (Pitts et al, 1977;Tuazon et al, 1981;Hanst et al, 1982); smog chambers (Akimoto et al, 1980;Pitts et al, 1984;Ofner, 2011), biomass burning emissions (Hurst et al, 1994;Yokelson et al, 1997;Christian et al, 2004), volcanoes (Oppenheimer and Kyle, 2008), and fugitive gases (Kirchgessner et al, 1993;Russwurm, 1999;U.S. EPA, 1998); emission fluxes (Galle et al, 1994;Griffith and Galle, 2000;Griffith et al, 2002); greenhouse gases (Shao and Griffiths, 2010;Hammer et al, 2013;Schütze et al, 2013;Hase et al, 2015); and isotopic composition (Meier and Notholt, 1996;Flores et al, 2017).…”

Section: Introductionmentioning

confidence: 99%

Atmospheric particulate matter characterization by Fourier transform infrared spectroscopy: a review of statistical calibration strategies for carbonaceous aerosol quantification in US measurement networks

et al. 2019

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Abstract. Atmospheric particulate matter (PM) is a complex mixture of many different substances and requires a suite of instruments for chemical characterization. Fourier transform infrared (FT-IR) spectroscopy is a technique that can provide quantification of multiple species provided that accurate calibration models can be constructed to interpret the acquired spectra. In this capacity, FT-IR spectroscopy has enjoyed a long history in monitoring gas-phase constituents in the atmosphere and in stack emissions. However, application to PM poses a different set of challenges as the condensed-phase spectrum has broad, overlapping absorption peaks and contributions of scattering to the mid-infrared spectrum. Past approaches have used laboratory standards to build calibration models for prediction of inorganic substances or organic functional groups and predict their concentration in atmospheric PM mixtures by extrapolation. In this work, we review recent studies pursuing an alternate strategy, which is to build statistical calibration models for mid-IR spectra of PM using collocated ambient measurements. Focusing on calibrations with organic carbon (OC) and elemental carbon (EC) reported from thermal–optical reflectance (TOR), this synthesis serves to consolidate our knowledge for extending FT-IR spectroscopy to provide TOR-equivalent OC and EC measurements to new PM samples when TOR measurements are not available. We summarize methods for model specification, calibration sample selection, and model evaluation for these substances at several sites in two US national monitoring networks: seven sites in the Interagency Monitoring of Protected Visual Environments (IMPROVE) network for the year 2011 and 10 sites in the Chemical Speciation Network (CSN) for the year 2013. We then describe application of the model in an operational context for the IMPROVE network for samples collected in 2013 at six of the same sites as in 2011 and 11 additional sites. In addition to extending the evaluation to samples from a different year and different sites, we describe strategies for error anticipation due to precision and biases from the calibration model to assess model applicability for new spectra a priori. We conclude with a discussion regarding past work and future strategies for recalibration. In addition to targeting numerical accuracy, we encourage model interpretation to facilitate understanding of the underlying structural composition related to operationally defined quantities of TOR OC and EC from the vibrational modes in mid-IR deemed most informative for calibration. The paper is structured such that the life cycle of a statistical calibration model for FT-IR spectroscopy can be envisioned for any substance with IR-active vibrational modes, and more generally for instruments requiring ambient calibrations.

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SIRS-SS: A System for Simulating IR/Raman Spectra. 1. Substructure/Subspectrum Correlation

Cited by 9 publications

References 31 publications

Fourier Transform Infrared Attenuated Total Reflection and Transmission Spectra Studied by Dispersion Analysis

Fourier Transform Infrared Attenuated Total Reflection and Transmission Spectra Studied by Dispersion Analysis

SIRS-SS: A System for Simulating IR/Raman Spectra. 2. Procedures and Performance

Atmospheric particulate matter characterization by Fourier transform infrared spectroscopy: a review of statistical calibration strategies for carbonaceous aerosol quantification in US measurement networks

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