Dataset

This dataset was created by Andrii Trelin

Released under Attribution 4.0 International (CC BY 4.0)

Contents

This data set contains the spectral data associated with the collection of EC-SERS spectra using mainly a nontargeted drug identification approach, with several samples using a targeted fentanyl identification approach. The data set contains the replicate measurements and averaged Raman spectra used in the characterization of the analytes (drugs of abuse and adulterant compounds) to allow for forensic library formation. The data set also contains spectra of analytes collected at varying concentrations and additional fentanyl analog data collected using a targeted method.

Data contain Raman spectra, calibration and data alalysis results for all experiments conducted in the manuscript

Included in this data release are eight files: one metadata file, 6 comma separated value (.csv) datafiles and one data dictionary file defining the entities and attributes that constitute this dataset. The 6 datafiles support the publication, Deep syntectonic burial of the Anthracite belt, Eastern Pennsylvania, by providing in csv format the data from Figure 11 – Representative Raman spectra for selected individual CH4 ± CO2 fluid inclusions, Figure 13 – Representative Raman spectra pairs for selected individual High-ThA fluid inclusions, Figure 15 – Representative Raman spectra pairs for selected individual Low-ThA fluid inclusions, Table 1 – Comparison of composition by Raman and microthermometry for Single-Phase inclusions, Table 2 – Comparison of inclusion density by Raman and microthermometry for single-phase Inclusions, and Table 3 – Two-phase inclusion vapor bubble composition determined by Raman spectroscopy. These files contain Raman data from fluid inclusions contained in rocks from the Anthracite belt region, Pennsylvania.

Raman spectra of solidified agarose and Cy 7.5-infused agarose samples

This study presents a simplified method and empirical relationships for determining organic matter thermal maturity using a portable Raman system equipped with a 785 nm laser, for analysis of crushed, whole-rock samples. Several sets of rocks comprised of shale and coal samples with various mineralogical composition, thermal maturity, total organic carbon (TOC), and age were used to test the method and build correlations between Raman band separation (RBS) values and traditional thermal maturity indicators; organic matter reflectance (Ro) and programmed temperature pyrolysis (Tmax) values. Several sample preparation methods were tested on cuttings material and standard deviation values for RBS were minimized by washing, drying, and hand crushing the material to pass through a 40-mesh sieve, although less preparation can still yield reliable results. For the coal data set, Ro values range from 1.21-4.08% and correlated RBS values plateau at ~250 cm-1 above Ro=3.0% suggesting its co ...

This database corresponds to all Raman analyses, as well as their processing, used in Moris-Muttoni et al. 2023 Tectonophysics.

This portion of the data release presents Raman spectroscopy of rock samples collected from Von Damm vent field, Mid Cayman Rise, in the Caribbean Sea. These data were collected in 2020 (USGS Field Activity 2020-602-FA). Location information for the sample is included in each Attribute Definition of this metadata file.

Raman spectroscopy is a rapid, non-invasive, and non-destructive method, featuring high chemical specificity for different biological materials and low sensitivity to water. This makes it ideal for natural medicines, as it offers a relatively objective and comprehensive characterization for their complicated material basis. Therefore, Raman spectroscopy plays a crucial role in the identification of medicinal properties, authentication of authenticity, and quality control of TCMs. At present, TCMRSD stands as the only downloadable, comprehensive Raman spectral database for TCMs, which encompasses spectra of 327 Chinese medicines collected through rigorous methodological validation. The selection of TCMs for database development is based on the considerations of diversity of medicines, medicinal importance and variety of medicinal properties, in order to guarantee a comprehensive range and representation of substances used in Chinese medicine.

This data is presented in the publication "Hyperspectral image analysis for CARS, SRS, and Raman data", J. Raman. Spectroscopy (2015): (http://dx.doi.org/10.1002/jrs.4729). It contains coherent anti-Stokes Raman scattering hyperspectral images and their analysis in terms of concentrations of chemical components and their spectra using the hyperspectral image analysis (HIA) software developed by ourselves. Additional data is shown to exemplify the functionality of HIA to filter motion artefacts.

The development of uniform, consistent spectroscopic databases of Raman spectra is important for the community to maximize the value of emerging machine learning techniques. This dataset contains processed and augmented Raman spectra acquired on a variety of common plastics, with variations in manufacturer and properties such as plastic color. The Raman spectra span the frequency window from 300 to 3900 cm-1, were collected using variations in instrumentation settings, were interpolated to 1 cm-1 wavenumber spacing to ensure compatibility, and were augmented 5X by random scaling and artificial noise introduction. Three different versions of the data are provided, each enabling exploration of a different strategy for training machine learning classification models. This data was used to train microplastic classification models using K-nearest neighbor algorithm of the sklearn package in python, as published in the associated manuscript. Python pickle files are included in the dataset, which contain the optimized models and supporting information for the models. The data are being posted in support of this research. The data was created by the authors.

Background: The NHS spends £4.3 billion annually to address musculoskeletal conditions, encompassing age-related bone disorders like osteoarthritis and osteoporosis. Traditional X-ray diagnostic methods are commonly employed for bone disorder diagnosis, primarily assessing gross anatomical bone structure changes. However, these methods are unable to identify subtle biochemical alterations within the bone. More detailed information, particularly about protein changes, may lead to enhanced diagnostics and treatment. Raman spectroscopy is a non-invasive, laser-based technique capable of detecting changes in the collagen component of bone. Despite its long-standing application in discerning mineral and protein changes within bone, there is limited evidence on Raman spectral signatures of purified human collagens and their differentiation. This study aimed to test the hypothesis that Raman spectroscopy could detect different types of collagen in the human body. Results: A Raman microspectrometer with a 785nm laser was used to measure unmineralized human collagens types I – VI and collagenous extracellular matrix (ECM) secreted by MG63 osteoblast-like cells. The results demonstrated the efficacy of Raman spectroscopy and subsequent multivariate analysis in distinguishing human collagen types I – VI. This implies that Raman spectroscopy, coupled with multivariate analysis, can identify pure human collagens and offers reference spectra similar to natural human collagen in the bone extracellular matrix. Significance: This study establishes Raman spectroscopy as a tool for identifying and characterizing human collagens, aiding in the diagnosis of connective tissue disorders. The creation of a spectral reference library for pure human collagen types I – VI holds potential for medical diagnostics, analytical chemistry, and materials science applications.

Raman spectroscopy is a widely-used non-destructive material characterization method, which provides information about the vibrational modes of the material and therefore of its atomic structure and chemical composition. Raman spectra can be simulated using atomistic first-principles methods but these are computationally demanding and thus the existing databases of computational Raman spectra are fairly small. We developed an optimized workflow to efficiently calculate the Raman tensors, from which the Raman spectra can be straightforwardly simulated. The workflow was benchmarked and validated by comparison to experiments and previous computational methods for select technologically relevant material systems. Using the workflow, we performed high-throughput calculations for a large set of materials (5099) belonging to many different material classes, and collected the results to a database.

This dataset comprises data summaries for both the interior and exterior Raman spectroscopy data. It also has all of the raw data, fitted files, and data from fitting.

In-situ Raman spectroscopic measurements were conducted during indentation of fused silica (FS) samples. The experiments were conducted using Raman spectroscopy-enhanced instrumented indentation testing (RS-IT). RS-IT was developed at the National Institute of Standards and Technology (NIST) and employs an in-house built instrumented indentation testing device that is coupled to a custom Raman microscope.[Rev. Sci. Instrum. 83 125106 (2012)] Spectroscopic data were collected with different microscope objectives installed in the Raman microscope: (a) 80X metallurgical objective (MO) with a numerical aperture (NA) of 0.75, (b) 40X objective with a variable coverslip correction (CO) and an NA of 0.95, and (c) 100X objective with a variable correction for thick glass substrates (TO) and an NA of 0.6. The samples used in the experiments were made of optically polished, Corning 7980 UV Grade FS: The thin FS sample has a thickness of 0.2 mm +/- 0.025 mm and the thick FS sample has a thickness of 1 mm +/- 0.05 mm. In-situ spectroscopic measurements were conducted with two test protocols (z-profile and load-sequence experiments). In the z-profile experiments, the indenter probe was brought in contact with the sample and continuously loaded to a maximum indentation force of 300 mN. Then the indentation force was held constant to perform a series of in-situ Raman measurements in the center of the indentation. The surface spectrum was collected with the microscope objective focus set at the surface of the specimen. Then seven consecutive Raman spectra were measured where the z-axis position of the microscope objective was shifted 1 ?m lower, moving the focal plane into the bulk of the sample away from the indenter for each spectrum along the indentation axis. The z-profile experiments were conducted for the objective/ sample pairings: (a) MO/thin FS, (b) MO/thick FS, (c) CO/thin FS, (d) TO/thick FS. In the load-sequence experiments, the indenter probe was brought in contact with the sample and an indentation force of 50 mN was applied. The indentation force was held constant while a Raman spectrum was collected in-situ from the center of the indentation with the microscope objective being focused on the top surface of the specimen. Following collection of the spectrum, the indentation force was increased by 50 mN. A Raman spectrum was then collected at that load after re-adjusting the focus of the objective onto the top surface of the specimen. This routine was continued until a maximum force of 300 mN was reached. Then the indentation force was reduced in 50 mN steps until the sample was completely unloaded. At each unloading step, a Raman spectrum was collected in-situ. The load sequence experiments were conducted for the CO/thin FS and TO/Thick FS objective/sample pairings. The indenter probe was a three-sided, pyramidal diamond probe with a semi-apical angle of 68.8° and a nominal tip radius of about 150 nm. The raw experimental data (Raman spectra, indentation curves and while light images) collected in the two test regimens are compiled in datasets A through H of this data publication. In this context, raw spectral data are defined as being direct from the camera with the exception of conversion of the photon energy to Raman shift (1/cm) and application of the instrument non-uniformity correction. Raw indentation data are defined as being direct from the instrument corrected for machine compliance. The aforementioned datasets built the foundation of and serve as companion to the publication: Y.B. Gerbig and C.A. Michaels, J. Non-Cryst. Solids 530 119828 (2020). More details about data collection and processing than already described in this summary can be found in the publication. The data directly underlying the figures presented in this publication are compiled in datasets I through P of this data publication. The accompanying Readme document contains details about organization, content and format of the data sets.

This dataset contains Raman spectra of silicon recorded at room temperature in labspec6 (.ls6) and text (.txt) formats and the corresponding microscope image. Raman spectra are raw (no processing were applied).

Set consists of Raman data folder that contains 3 separate subfolders each one for different type of material (Zr, E110 and Zy-2).

Each subfolders contains 6 files corresponding with Raman imaging data after measurements of specific samples, following the oxidation parameters of sample presented in the article (oxidation in air and watersteam for 7, 15 and 24 hours).

Files can be opened by the WITec Control FIVE 5.2 PLUS software. To reproduce the results presented in article, it is necessary to use the WITec software and the existing data analysis functions, such as K-means clustering (for phase distribution) and built-in fitting function (for stress distribution), following the methodology presented in the article. The generated data from the average spectra of K-means clustering may be fitted with any available fitting program to obtain similar accuracy.

This dataset contains the Scanning Raman Lidar data from the IHOP_2002 field campaign. Some data have been reprocessed on August 2, 2004 and updated for Revision 4, the final revision. Only water vapor data is included, along with images of water vapor and aerosol scattering ratio data. The data was taken between May 22 and June 19, 2002 at the Homestead location in western Oklahoma.

All data are Raman spectra (including the raw data and their treatment) obtained on particles of carbonaceous matter dispersed in metasediments from the "Montagne Noire" Zone, France.

Raman spectra of Graphene oxide with different oxidation degrees were measured at 20°C with a spectrometer Horiba Scientific - LabRAM HR Evolution using laser wavelength of 514.5 nm in the range from 700 to 3500 cm-1.