physics

Nuclear magnetic resonance spectra database

Nuclear magnetic resonance spectra database is a physics topic covered in the lgStudy science library. This page brings together a partial reference excerpt, illustrations, worked examples, real-world applications and a short study plan, so you can understand Nuclear magnetic resonance spectra database rather than just read about it. In short: 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.

Key takeaways

Nuclear magnetic resonance spectra database belongs to physics; place it in that map before memorising details.
Learn the definition first, then one example that makes the definition concrete.
Connect Nuclear magnetic resonance spectra database to a quantity you can measure, compute or draw — that is where exam questions come from.
Reproduce the core statement of Nuclear magnetic resonance spectra database from memory before moving on to harder problems.

Reference excerpt

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.

Data format

Line list The form in which most NMR is described in literature papers. It is common for databases to display line lists graphically in a manner that is similar to how processed spectra might appear. These line list however lack first and higher order splitting, satellites from low abundance isotopes like carbon or platinum, as well as the information concerning line width and other informative aspects of line shape. The advantage of a line list is that it requires a minimal amount of memory.

Processed image Once an FID is processed into a spectrum it can be converted into an image that usually takes up less memory than the FID. This method requires more memory than a line list but supplies the user with considerably more information. The processed image has less information that a raw FID but it also take less memory and is easily displayed in browsers and requires no specialty data handling software.

Raw FID file The raw free induction decay data obtained when performing the experiment are stored according to the formatting preferences of the instrument manufacturer. This data format contains the most information and requires the most storage space. A variety of commercial and free of software programs allow users to process FID data into useful spectra once FID data is downloaded.

Common search methods

Some database search methods are commonly available:

Compound name — May include official IUPAC names and common names. Molecular formula — Either an exact formula or a range. Molecular structure — This method requires a molecular editor interface. Registration number — Commonly the CAS Registry Number but most databases also have their own numbering scheme. Peak range or other spectral characteristics — The user numerically enters data related to a spectra of an unknown compound. This data is used to for compounds which share the shifts within specified constraints. This allows users to locate the exact compound or molecules with similar functional groups. Spectra search — Software is used to search a database for spectra that resemble the a submitted spectra.

List of databases The following is a partial list of nuclear magnetic resonance spectra databases:

ACD/Labs Advanced Chemistry Development (ACD/labs) is a chemoinformatics company which produces software for use in handling NMR data and predicting NMR spectra. ACD/Labs offers the Aldrich library as an add-on to their general spectrum processing software and specialized NMR software products. The NMR predictors allow improving the prediction of NMR spectra by adding data to user training databases. The content databases used to train the prediction algorithms (HNMR DB, CNMR DB, FNMR DB, NNMR DB, and PNMR DB) also include references to instruments and literature. These databases can be either purchased or leased as libraries through individual or group contracts.

Aldrich NMR Library A portion of this database is still available in a three volume print version from Aldrich. The full electronic version includes a supplement of spectra not included in the paper version. In all, this database includes more than 15,000 compounds with the associated 300 MHz 1H and 75 MHz 13C spectra. The product includes the software necessary to view and handle the NMR data. This database can be purchased as a library through individual or group contracts. The spectra data appear to be stored as images of processed FID data.

Biological Magnetic Resonance Data Bank The Biological Magnetic Resonance Data Bank (BioMagResBank or BMRB) is sponsored by the Department of Biochemistry at the University of Wisconsin–Madison; it is dedicated to Proteins, Peptides, Nucleic Acids, and other Biomolecules. It stores a large variety of raw NMR data.

Wiley's KnowItAll NMR Spectral Library Wiley offers a comprehensive collection of spectral data, including their Sadtler standard spectra. Their collection of NMR spectral data can be searched or used to build predictions; it includes CNMR, HNMR, and XNMR (F-19 NMR, P-31 NMR, N-15 NMR, etc.) spectra.

ChemGate A database that was developed and maintained by the publisher John Wiley & Sons. This database included more than 700,000 NMR, IR and MS Spectra, statistics specific to the NMR spectra are not listed. The NMR data includes 1H,13C, 11B, 15N, 17O, 19F, 29Si, and 31P. The data were in the form of graphically displayed line lists. Access to the database could be purchased piecemeal or leased as the entire library through individual or group contracts. These data are now made available through Wiley Online Library.

ChemSpider The ChemSpider chemical database accepts user submitted raw NMR data. The data in accepted in the JCAMP-DX format which can be actively viewed online with the JSpecView applet or the data can be downloaded for processing with other software packages.

NMRShiftDB The NMRDShiftDB features a graphically displayed line list data. The data are hosted by Cologne University. Online access is free and user participation is encouraged. The data are available under the GNU FDL license. Contained 53972 measured spectra of, among other nuclei, 13C, 1H, 15N, 11B, 19F, 29Si, and 31P NMR as of March 4, 2021.

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Worked examples

Example 1 — a first encounter with Nuclear magnetic resonance spectra database

Start with the simplest possible case. Write down what Nuclear magnetic resonance spectra database claims or describes in one sentence, then invent the smallest concrete situation in which that sentence is true. In physics, the smallest case is usually a single object, a single equation or a single measurement. Check that every symbol or term in your sentence has a meaning in that case.

Example 2 — changing one variable

Take the situation from Example 1 and change exactly one quantity: double it, halve it, or set it to zero. Predict what should happen to Nuclear magnetic resonance spectra database before you calculate. Comparing your prediction with the result is the fastest way to find out whether you understand the idea or only the words.

Example 3 — an exam-style question

Typical questions about Nuclear magnetic resonance spectra database ask you to (a) state it precisely, (b) apply it to given data, and (c) explain a limitation. Practise writing all three answers in under five minutes; the third part is what separates a full-mark answer from an average one.

Applications of Nuclear magnetic resonance spectra database

In research: Nuclear magnetic resonance spectra database appears in physics research whenever the underlying quantities have to be modelled precisely. Papers usually cite it as a starting assumption and then explore where it breaks down.
In technology and industry: Engineering practice reuses Nuclear magnetic resonance spectra database in design rules, simulations and safety margins. Knowing the idea lets you read a specification sheet and understand why the numbers look the way they do.
In the classroom: Nuclear magnetic resonance spectra database is common in secondary-school and first-year university syllabi. It links to neighbouring topics Chemical databases, Nuclear magnetic resonance spectroscopy, so understanding it makes those chapters shorter.
In everyday life: Look for Nuclear magnetic resonance spectra database outside the textbook — in sport, cooking, traffic, electronics or the sky above you. An example you found yourself is remembered far longer than one you were given.

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How to study Nuclear magnetic resonance spectra database in 20 minutes

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Frequently asked questions

What is Nuclear magnetic resonance spectra database in simple terms?

Why does Nuclear magnetic resonance spectra database matter?

Because it connects several physics ideas at once: it gives you a definition you can apply, a quantity you can calculate, and a way to check whether a result is plausible.

How should I study Nuclear magnetic resonance spectra database?

Read the excerpt, restate it from memory, then work through the examples and applications listed on this page. The five-step study plan above takes about twenty minutes.

What does this page cover?

It gives you a compact reference excerpt plus original lgStudy explanations, examples, applications and study material on Nuclear magnetic resonance spectra database.