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Infrared spectroscopy is the measurement of the interaction of infrared radiation with matter by absorption, emission, or reflection. It is used to study and identify chemical substances or functional groups in solid, liquid, or gaseous forms. It can be used to characterize new materials or identify and verify known and unknown samples. The method or technique of infrared spectroscopy is conducted with an instrument called an infrared spectrometer which produces an infrared spectrum. An IR spectrum can be visualized in a graph of infrared light absorbance on the vertical axis vs. frequency, wavenumber or wavelength on the horizontal axis. Typical units of wavenumber used in IR spectra are reciprocal centimeters, with the symbol cm−1. Units of IR wavelength are commonly given in micrometers, symbol μm, which are related to the wavenumber in a reciprocal way. A common laboratory instrument that uses this technique is a Fourier transform infrared (FTIR) spectrometer. Two-dimensional IR is also possible as discussed below.
Spectroscopy is the field of study that measures and interprets electromagnetic spectra. In narrower contexts, spectroscopy is the precise study of color as generalized from visible light to all bands of the electromagnetic spectrum.
An optical spectrometer is an instrument used to measure properties of light over a specific portion of the electromagnetic spectrum, typically used in spectroscopic analysis to identify materials. The variable measured is most often the irradiance of the light but could also, for instance, be the polarization state. The independent variable is usually the wavelength of the light or a closely derived physical quantity, such as the corresponding wavenumber or the photon energy, in units of measurement such as centimeters, reciprocal centimeters, or electron volts, respectively.
Fourier-transform spectroscopy is a measurement technique whereby spectra are collected based on measurements of the coherence of a radiative source, using time-domain or space-domain measurements of the radiation, electromagnetic or not. It can be applied to a variety of types of spectroscopy including optical spectroscopy, infrared spectroscopy, nuclear magnetic resonance (NMR) and magnetic resonance spectroscopic imaging (MRSI), mass spectrometry and electron spin resonance spectroscopy.
Ultraviolet (UV) spectroscopy or ultraviolet–visible (UV–VIS) spectrophotometry refers to absorption spectroscopy or reflectance spectroscopy in part of the ultraviolet and the full, adjacent visible regions of the electromagnetic spectrum. Being relatively inexpensive and easily implemented, this methodology is widely used in diverse applied and fundamental applications. The only requirement is that the sample absorb in the UV-Vis region, i.e. be a chromophore. Absorption spectroscopy is complementary to fluorescence spectroscopy. Parameters of interest, besides the wavelength of measurement, are absorbance (A) or transmittance (%T) or reflectance (%R), and its change with time.
GeoTIFF is a public domain metadata standard which allows georeferencing information to be embedded within a TIFF file. The potential additional information includes map projection, coordinate systems, ellipsoids, datums, and everything else necessary to establish the exact spatial reference for the file. The GeoTIFF format is fully compliant with TIFF 6.0, so software incapable of reading and interpreting the specialized metadata will still be able to open a GeoTIFF format file.
The Sloan Digital Sky Survey or SDSS is a major multi-spectral imaging and spectroscopic redshift survey using a dedicated 2.5-m wide-angle optical telescope at Apache Point Observatory in New Mexico, United States. The project began in 2000 and was named after the Alfred P. Sloan Foundation, which contributed significant funding.
COLLADA is an interchange file format for interactive 3D applications. It is managed by the nonprofit technology consortium, the Khronos Group, and has been adopted by ISO as a publicly available specification, ISO/PAS 17506.
Mass spectrometry is a scientific technique for measuring the mass-to-charge ratio of ions. It is often coupled to chromatographic techniques such as gas- or liquid chromatography and has found widespread adoption in the fields of analytical chemistry and biochemistry where it can be used to identify and characterize small molecules and proteins (proteomics). The large volume of data produced in a typical mass spectrometry experiment requires that computers be used for data storage and processing. Over the years, different manufacturers of mass spectrometers have developed various proprietary data formats for handling such data which makes it difficult for academic scientists to directly manipulate their data. To address this limitation, several open, XML-based data formats have recently been developed by the Trans-Proteomic Pipeline at the Institute for Systems Biology to facilitate data manipulation and innovation in the public sector. These data formats are described here.
The aXe Spectral Extraction and visualization software is designed to process large format astronomical slitless spectroscopic images such as those obtained with the Advanced Camera for Surveys (ACS) on the Hubble Space Telescope (HST). aXe is distributed as a subpackage for IRAF. The various aXe task can be executed within PyRAF, a command language that runs IRAF tasks and is based on the Python programming language.
Chemical imaging is the analytical capability to create a visual image of components distribution from simultaneous measurement of spectra and spatial, time information. Hyperspectral imaging measures contiguous spectral bands, as opposed to multispectral imaging which measures spaced spectral bands.
Vibrational circular dichroism (VCD) is a spectroscopic technique which detects differences in attenuation of left and right circularly polarized light passing through a sample. It is the extension of circular dichroism spectroscopy into the infrared and near infrared ranges.
HITRAN molecular spectroscopic database is a compilation of spectroscopic parameters used to simulate and analyze the transmission and emission of light in gaseous media, with an emphasis on planetary atmospheres. The knowledge of spectroscopic parameters for transitions between energy levels in molecules is essential for interpreting and modeling the interaction of radiation (light) within different media.
Fourier-transform infrared spectroscopy (FTIR) is a technique used to obtain an infrared spectrum of absorption or emission of a solid, liquid, or gas. An FTIR spectrometer simultaneously collects high-resolution spectral data over a wide spectral range. This confers a significant advantage over a dispersive spectrometer, which measures intensity over a narrow range of wavelengths at a time.
A nuclear magnetic resonance spectra database is an electronic repository of information concerning Nuclear magnetic resonance (NMR) spectra. Such repositories can be downloaded as self-contained data sets or used online. The form in which the data is stored varies, ranging from line lists that can be graphically displayed to raw free induction decay (FID) data. Data is usually annotated in a way that correlates the spectral data with the related molecular structure.
OpenChrom is an open source software for the analysis and visualization of mass spectrometric and chromatographic data. Its focus is to handle native data files from several mass spectrometry systems, vendors like Agilent Technologies, Varian, Shimadzu, Thermo Fisher, PerkinElmer and others. But also data formats from other detector types are supported recently.
A Benchtop nuclear magnetic resonance spectrometer refers to a Fourier transform nuclear magnetic resonance (FT-NMR) spectrometer that is significantly more compact and portable than the conventional equivalents, such that it is portable and can reside on a laboratory benchtop. This convenience comes from using permanent magnets, which have a lower magnetic field and decreased sensitivity compared to the much larger and more expensive cryogen cooled superconducting NMR magnets. Instead of requiring dedicated infrastructure, rooms and extensive installations these benchtop instruments can be placed directly on the bench in a lab and moved as necessary. These spectrometers offer improved workflow, even for novice users, as they are simpler and easy to use. They differ from relaxometers in that they can be used to measure high resolution NMR spectra and are not limited to the determination of relaxation or diffusion parameters.
Fourier transform infrared spectroscopy (FTIR) is a spectroscopic technique that has been used for analyzing the fundamental molecular structure of geological samples in recent decades. As in other infrared spectroscopy, the molecules in the sample are excited to a higher energy state due to the absorption of infrared (IR) radiation emitted from the IR source in the instrument, which results in vibrations of molecular bonds. The intrinsic physicochemical property of each particular molecule determines its corresponding IR absorbance peak, and therefore can provide characteristic fingerprints of functional groups.
Nano-FTIR is a scanning probe technique that utilizes as a combination of two techniques: Fourier transform infrared spectroscopy (FTIR) and scattering-type scanning near-field optical microscopy (s-SNOM). As s-SNOM, nano-FTIR is based on atomic-force microscopy (AFM), where a sharp tip is illuminated by an external light source and the tip-scattered light is detected as a function of tip position. A typical nano-FTIR setup thus consists of an atomic force microscope, a broadband infrared light source used for tip illumination, and a Michelson interferometer acting as Fourier-transform spectrometer. In nano-FTIR, the sample stage is placed in one of the interferometer arms, which allows for recording both amplitude and phase of the detected light. Scanning the tip allows for performing hyperspectral imaging with nanoscale spatial resolution determined by the tip apex size. The use of broadband infrared sources enables the acquisition of continuous spectra, which is a distinctive feature of nano-FTIR compared to s-SNOM. Nano-FTIR is capable of performing infrared (IR) spectroscopy of materials in ultrasmall quantities and with nanoscale spatial resolution. The detection of a single molecular complex and the sensitivity to a single monolayer has been shown. Recording infrared spectra as a function of position can be used for nanoscale mapping of the sample chemical composition, performing a local ultrafast IR spectroscopy and analyzing the nanoscale intermolecular coupling, among others. A spatial resolution of 10 nm to 20 nm is routinely achieved.
JCAMP-DX are text-based file formats created by JCAMP for storing spectroscopic data. It started as a file format for Infrared spectroscopy. It was later expanded to cover Nuclear magnetic resonance spectroscopy, mass spectrometry, electron magnetic resonance and circular dichroism spectroscopy. Later extensions for good laboratory practice were added to cover contract laboratories needs. Despite all efforts to create an easy to comprehend standards, most vendor implementations differ slightly. An open source implementation exists in Java.
References
- ↑ "A Brief Guide to SPC File Format and Using GSPCIO". Thermo Galactic.
- ↑ "Thermo Scientific SPC File Format". Thermo Fisher Scientific, Inc.
- ↑ "Universal Data Format Specification" (PDF). ENSEMBLES project. Galactic Industries Corporation.
- ↑ "GRAMS Suite" (PDF). Thermo Scientific.
- ↑ "EPA - TTN EMC - Spectral Database - ShowSPC - a Viewer for Spectra Files". U.S. Environmental Protection Agency.
- ↑ "SpectralWorks". SourceForge.
- ↑ Dr. Friedrich Menges Software-Entwicklung. "Spectragryph".
- ↑ "Essential FTIR Spectroscopy Software supported File Formats".