Molecular Spectrometry Data Interchange Applications for NIST's               SpectroML

Nguyen, Anh Dao Thi; Arslan, Aykut; Travis, John C.; Smith, Melody V.; Schäfer, Reinhold; Kramer, Gary W.

doi:10.1016/j.jala.2004.09.001

Cited by 3 publications

(1 citation statement)

References 6 publications

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“…While there are a number of possible formats for spectral data, the JCAMP-DX format was selected. 6,7 This format assumes intensity values that are saved at equally spaced wavenumber steps between the FIRSTX and LASTX values. The format was created for FTIR spectral data at a time when storage space was limited, but is still used by many instrument manufacturers.…”

Section: Spectral Analysis and Visualizationmentioning

confidence: 99%

Integrating a Raman Microscope into the Workflow of a High-Throughput Crystallization Laboratory

Lowry¹,

Dalrymple²,

Song

et al. 2006

JALA: Journal of the Association for Laboratory Automation

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O ptimizing the choice of polymorphs of an active pharmaceutical ingredient (API) has become a significant step in the drug development process. High-throughput combinatorial techniques have been developed to reduce the time required to identify and select the best form of an API. A very important part of the high-throughput crystallization (HTC) workflow is reliable integration of information produced by various analytical instruments and easy access to the information by multiple scientists. Raman spectroscopy has become one of the key analytic techniques used to differentiate between the polymorphs and salts of the API. A Raman microscope has been integrated into an HTC workflow analyzing samples in a 96-well microtiter plate. The control software on the Raman instrument has been modified to open a text file prepared by the HTC software suite to initiate semiautomated analysis of the samples in a specified well plate. All of the data acquisition and spectral analysis is performed by the Raman instrument including various chemometric techniques for classifying and clustering the samples based on their Raman spectra. The final analytical results and spectra are then formatted and saved for easy entry into the central database (SQL LIMS). An HTC software suite has been developed in-house for the HTC laboratory, which includes routines for display and manipulation of the combined information.

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Section: Spectral Analysis and Visualizationmentioning

confidence: 99%

Integrating a Raman Microscope into the Workflow of a High-Throughput Crystallization Laboratory

Lowry¹,

Dalrymple²,

Song

et al. 2006

JALA: Journal of the Association for Laboratory Automation

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Review of chemical signature databases

et al. 2010

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This review assesses the current state of chemical signature databases, the primary characteristics that determine their applicability, characterization of their capability to support spectral identifications, and the target audience to which they are directed. Database file formats, spectrometer operating conditions, and spectral matching tools are found to be primary characteristics that determine the applicability of databases and their ability to support spectral identifications. Chemical signature databases have evolved in two very different directions. One movement offers a single portal for chemical signature determinations by multiple analytical techniques. The other movement is toward highly specialized databases that address narrow scientific disciplines. Both movements are necessary, and serve distinctly different needs in the analytical community.

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Data format standards in analytical chemistry

Rauh

Blankenburg

Fischer

et al. 2022

Pure and Applied Chemistry

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Research data is an essential part of research and almost every publication in chemistry. The data itself can be valuable for reuse if sustainably deposited, annotated and archived. Thus, it is important to publish data following the FAIR principles, to make it findable, accessible, interoperable and reusable not only for humans but also in machine-readable form. This also improves transparency and reproducibility of research findings and fosters analytical work with scientific data to generate new insights, being only accessible with manifold and diverse datasets. Research data requires complete and informative metadata and use of open data formats to obtain interoperable data. Generic data formats like AnIML and JCAMP-DX have been used for many applications. Special formats for some analytical methods are already accepted, like mzML for mass spectrometry or nmrML and NMReDATA for NMR spectroscopy data. Other methods still lack common standards for data. Only a joint effort of chemists, instrument and software vendors, publishers and infrastructure maintainers can make sure that the analytical data will be of value in the future. In this review, we describe existing data formats in analytical chemistry and introduce guidelines for the development and use of standardized and open data formats.

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Molecular Spectrometry Data Interchange Applications for NIST's SpectroML

Cited by 3 publications

References 6 publications

Integrating a Raman Microscope into the Workflow of a High-Throughput Crystallization Laboratory

Integrating a Raman Microscope into the Workflow of a High-Throughput Crystallization Laboratory

Review of chemical signature databases

Data format standards in analytical chemistry

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