Download e-book Nuclear Magnetic Resonance: A Review of Chemical Literature: Vol 31 (Specialist Periodical Reports)

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Some comparative methods do not resolve or identify individual metabolites prior to comparative analysis. The general experimental details describing these methods should still be reported and should be sufficient so that others can replicate the data processing. Examples for NMR data pre-processing might include phase-correction method e. Fourier Transform , degree of zero filling, degree of linear prediction; apodization parameters and window functions in all dimensions exponential, Gaussian, sine bell etc.

For data analysis of isotope labeling of flux experiments, the method for determining positional and fractional labeling, standard error of the estimates; and estimated isotope recovery in observable fractions and fraction of total isotope supplied should be described. Examples for FT-IR spectroscopy might include conversion from time to frequency domain e. Fourier Transform , and degree of zero filling. Baseline corrections parameters might include offsets, level and type of derivatisation including algorithm, window size for smoothing , and whether or not CO 2 was removed from spectra deleted or a linear trend fitted.

Putatively annotated compounds e.

Putatively characterized compound classes e. Unknown compounds—although unidentified or unclassified these metabolites can still be differentiated and quantified based upon spectral data. A minimum of two independent and orthogonal data relative to an authentic compound analyzed under identical experimental conditions are proposed as necessary to validate non-novel metabolite identifications e. The use of literature values reported for authentic samples by other laboratories are generally believed insufficient to validate a confident and rigorous identification.

The use of literature or external laboratory data result in level 2 identifications.

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If spectral MS or NMR matching is utilized in the identification process then the authentic spectra used for the spectral matching should be described appropriately or libraries made publicly available. It is preferred that the reference spectra are made available at no cost, but the CAWG recognizes that this may not always be possible for commercialized libraries NIST, Wiley, etc.

However, the premise of this minimum is that authors document and provide the spectral evidence to validate the metabolite identifications. Metabolite identifications based upon additional orthogonal data i. Metabolites identified for the first time and which represent novel identifications should include sufficient evidence for full stereochemical structural identification and acceptable criteria are clearly defined by most journals i. This traditionally involves extraction, isolation, and purification followed by elemental analysis, accurate mass measurement, ion mass fragmentation patterns, NMR 1 H, 13 C, 2D , and other spectral data such as IR, UV, or chemical derivatization.

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The CAWG fully supports these traditional criteria for novel metabolite identifications. Within most metabolomics datasets, there are typically many unknown analytes, i. Obviously, those deemed highly important to the study should be rigorously identified according to the metabolite identification discussions above.

This is not possible in all cases due to time restrictions or the lack of authentic material for unambiguous assignment.

However, these unknown metabolites can often still be differentiated based upon unique experimental data, i. The following minimum reporting standards are suggested for systematically naming unidentified metabolites. For NMR, the exact chemical shift and multiplicity of at least one nucleus in the metabolite should be part of the unknown nomenclature For example, an unidentified triplet at 1. When such a signal can be correlated with other atoms in the same molecule using multidimensional or multi-pulse techniques, the chemical shifts and the connectivity of such correlated nuclei in the unknown should be reported in the work.

Xenobiotics e. The Chemical Analysis Working Group will continue to work cooperatively on a consensus document that describes a minimum core set of necessary data related to the chemical analyses associated with metabolomics experiments. The primary motivation is to establish acceptable practices that will maximize the utility, validity, and understanding of metabolomics data. It is envisioned that the proposed MSI minimum reporting standards will eventually lead to the generation of a schematic representation and model of the reporting standards to assist potential users and developers to better understand, evaluate, and utilize the proposed metadata.

However, it is the general consensus of the MSI working groups that it is still a little early for this effort and additional input is needed prior to this next step. During the interim, the MSI Exchange format working group has initiated efforts to define data exchange formats and to produce a schema for such operations that cover all aspects of the metadata, the analytical data both spectroscopic and chromatographic and the data analysis.


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The above proposed standards do not cover all aspects of chemical analysis. Significant input is still needed within the specific areas of capillary electrophoresis, electrochemical detection, and numerous other techniques. There are also specialist areas of the mass spectrometry and NMR spectroscopy sections which may need revision or expansion to cover future consideration e.

However, we believe that the above texts provide general guidelines for improving the quality and utility of published metabolomics datasets. Only through active community involvement will a functional solution be achieved. Skip to main content Skip to sections. Advertisement Hide. Download PDF. Original Article First Online: 12 September However, it is fundamentally essential that sufficient information is provided about sample preparation to enable experimental reproduction as well as to provide convincing evidence of sample integrity.

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The initial stages of sample preparation are often generic, whereas the final stages are almost always technique-specific. Therefore, proposed minimum standards for generic sample preparation are provided here, whereas instrument specific sample preparation details are provided within the respective instrumental sections. However, greater emphasis is provided here concerning the experimental aspects of the sample processing. Sampling process and protocol Replicate sampling and analyses: Substantial biological variance exists within all organisms; therefore replicate sampling and analyses are critical to provide a statistical basis for data evaluation and interpretation.

Relocation and shipping of tissues from one laboratory to another if relevant. Generic extraction and subsequent sample handling that are typically employed for most samples instrument specific sample processing methods are provided in the respective sections, below. Extraction method Solvent s , pH and ionic strength of buffer, solvent temperature and volume s per quantity of tissue, number of replicate extracts, sequential extraction, and extraction time.

Extract concentration, dilution, and resolubilization processes Dried under nitrogen, resolubilized in H 2 O or pyridine. The majority of mass spectrometry based metabolomics methods include sample introduction via hyphenated chromatography. This is also a feature of some NMR experiments i. Thus, it is critical to define the chromatographic parameters and the following metadata are suggested.

Chromatography instrument description Manufacturer, model number, software package and version number or date. Technique-specific sample preparation Resuspension of sample e. Sample spiking e. Mass spectrometry is a popular but complex technique used in metabolomics. Thus, it is necessary sufficient details to enable experimental replication and the following minimum reporting standards are proposed for mass spectrometry.

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Instrument description Manufacturer, model number, software package and version name, number or date. Sample introduction and delivery From GC, from LC, direct infusion without chromatography, direct infusion using dedicated autosampler flow rate. Technique-specific sample preparation if relevant Re-suspension of sample e.

NMR is a popular, but complex technique used in metabolomics. Instrument configuration VT control, pulsed field gradients z or x,y,z and maximum gradient strength if used , number of shims, number of channels.

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Data acquisition parameters For 1-D 1 H or X-nucleus NMR: temperature, observed nucleus, pulse sequence name, pulse sequence implementation e. Many researchers utilize stable isotopes and flux analysis in metabolomics research to better understand mass flow through pathways. Therefore, the following minimum reporting standards are proposed for stable isotopes and flux analysis. Total number of moles isotope added during the experiment.

FT-IR spectroscopy has been used for metabolic fingerprinting and footprinting Ellis and Goodacre In this approach the classification of samples is based on provenance of either their biological relevance or origin and does not usually give specific metabolite information.