Review of chemical signature databases

Borland, Laura; Brickhouse, Mark; Thomas, Tracey L.; Fountain, Augustus W.

doi:10.1007/s00216-010-3606-y

Cited by 16 publications

(4 citation statements)

References 12 publications

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“…An important aspect when working with spectral data is the need for spectral librariesa curated collection of reference spectra representing a wide range of compounds or materials, used for comparison and interpretation in spectral analysis. These reference spectra (of known materials/substances) are obtained under controlled conditions, ensuring their accuracy and reliability [28][29][30]. Currently, there are several commercial spectral databases that require an annual subscription for access, while, to a lesser degree, there are also several open access spectral libraries available, encompassing a diverse array of spectra sources from several different sub-disciplines.…”

Section: Introductionmentioning

confidence: 99%

Towards FAIR Data Management in Heritage Science Research: Updates and Progress on the INFRA-ART Spectral Library

Cortea

2024

Heritage

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The heritage science sector is facing a critical need for accessible and comprehensive data resources to facilitate research, preservation efforts, and interdisciplinary collaboration. The concept of FAIR data management involves embracing principles and practices that ensure that data are Findable, Accessible, Interoperable, and Reusable. This work presents an overview of the latest updates on the INFRA-ART Spectral Library, an open access spectral database of cultural-heritage-related materials that was designed as a digital support tool for heritage research specialists that work with (portable) non- or minimally invasive spectroscopic techniques such as X-ray fluorescence (XRF), attenuated total reflectance–Fourier transform infrared (ATR-FTIR) spectroscopy, or Raman spectroscopy, among others. The database is an ongoing compilation of high-quality curated data that currently incorporates primary ATR-FTIR and XRF spectra and a preliminary dataset of Raman and short-wave infrared (SWIR) reflectance spectra on over 900 different materials typically found in painted works of art. For increased and sustainable accessibility, the database follows the European Commission’s recommendations on access to scientific information, as well as the FAIR guiding principles on research data that result from publicly funded research. The INFRA-ART Spectral Library is registered as a resource within the Open Science Cloud (EOSC) Portal and is among the services offered by the Romanian hub within E-RIHS (European Research Infrastructure for Heritage Science) DIGILAB.

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Section: Introductionmentioning

confidence: 99%

Towards FAIR Data Management in Heritage Science Research: Updates and Progress on the INFRA-ART Spectral Library

Cortea

2024

Heritage

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“…Because the libraries are device-dedicated, libraries on multiple systems need to be updated to respond to an emerging threat. 6,–9 This updating causes redundancies in effort and expense that can affect response time and brings additional burdens associated with security, safety, and property rights. An alternative approach would be to make use of spectral data collected for this purpose in a standardized manner at a central facility (e.g., a government laboratory), if these data could be used in portable libraries.…”

Section: Introductionmentioning

confidence: 99%

“…8,10,–17 Considerable work on spectral standardization has been applied to improve long-term data archiving of reference libraries. 9 However, although long-term data archiving of Raman spectra is making progress toward developing transferable Raman spectral libraries, 6,9,10 these libraries are only now being adapted to handheld systems. The main difficulty is that handheld instruments use NIR lasers, and compact dispersive spectrometers with fast optics, and they are very susceptible to wavenumber calibration problems and relative intensity response, especially for small Raman wavenumber shifts.…”

Section: Introductionmentioning

confidence: 99%

Adapting Raman Spectra from Laboratory Spectrometers to Portable Detection Libraries

et al. 2013

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Raman spectral data collected with high-resolution laboratory spectrometers are processed into a format suitable for importing as a user library on a 1064 nm DeltaNu first generation, field-deployable spectrometer prototype. The two laboratory systems used are a 1064 nm Bruker Fourier transform (FT)-Raman spectrometer and a 785 nm Kaiser dispersive spectrometer. The steps taken to adapt for device-dependent spectral resolution, wavenumber shifts between instruments, and relative intensity response are described. Effects due to the differing excitation laser wavelengths were found to be minimal, indicating--at least for the near-infrared (NIR)--that data can be ported between different systems, so long as certain measures are taken with regard to the reference and field spectra.

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“…Comparison with reference spectra Today, one of the most common methods for the identification of compounds using mass spectrometry is the comparison with spectra of authentic standards. Libraries of mass spectra, especially the National Institute of Standards and Technology (NIST) database and the Wiley registry of mass spectral data, have been mentioned as part of a very broad review of chemical signature databases [23]. A summary is given in Table 2.…”

Section: Acquisition and Processing Of Tandem Ms Datamentioning

confidence: 99%

Computational mass spectrometry for metabolomics: Identification of metabolites and small molecules

2010

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The identification of compounds from mass spectrometry (MS) data is still seen as a major bottleneck in the interpretation of MS data. This is particularly the case for the identification of small compounds such as metabolites, where until recently little progress has been made. Here we review the available approaches to annotation and identification of chemical compounds based on electrospray ionization (ESI-MS) data. The methods are not limited to metabolomics applications, but are applicable to any small compounds amenable to MS analysis. Starting with the definition of identification, we focus on the analysis of tandem mass and MS n spectra, which can provide a wealth of structural information. Searching in libraries of reference spectra provides the most reliable source of identification, especially if measured on comparable instruments. We review several choices for the distance functions. The identification without reference spectra is even more challenging, because it requires approaches to interpret tandem mass spectra with regard to the molecular structure. Both commercial and free tools are capable of mining general-purpose compound libraries, and identifying candidate compounds. The holy grail of computational mass spectrometry is the de novo deduction of structure hypotheses for compounds, where method development has only started thus far. In a case study, we apply several of the available methods to the three compounds, kaempferol, reserpine, and verapamil, and investigate whether this results in reliable identifications.

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Review of chemical signature databases

Cited by 16 publications

References 12 publications

Towards FAIR Data Management in Heritage Science Research: Updates and Progress on the INFRA-ART Spectral Library

Towards FAIR Data Management in Heritage Science Research: Updates and Progress on the INFRA-ART Spectral Library

Adapting Raman Spectra from Laboratory Spectrometers to Portable Detection Libraries

Computational mass spectrometry for metabolomics: Identification of metabolites and small molecules

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