Pre-clinical Mouse Studies MSI Compliance

Raw data describing pre-clinical Mus musculus studies compliance with the Pre-clinical Metabolomics Standards Initiative (MSI) reporting standards. If metadata is reported in accordance with the MSI guideline it is recorded as "1", if it is not reported in accordance with the MSI guideline it is recorded as "0"

Plant Arabidopsis Studies MSI Compliance

Raw data describing Arabidopsis thaliana studies compliance with the Plant Metabolomics Standards Initiative (MSI) reporting standards. If metadata is reported in accordance with the MSI guideline it is recorded as "1", if it is not reported in accordance with the MSI guideline it is recorded as "0"

Human Study Classification

Classification of publicly available Homo sapiens metabolomics studies as either "Clinical", "Cell line" or "Other"

Clinical Human Studies MSI Compliance

Raw data describing Clinical Homo sapiens studies compliance with the Mammalian Clinical Trials and Human Studies Metabolomics Standards Initiative (MSI) reporting standards. If metadata is reported in accordance with the MSI guideline it is recorded as "1", if it is not reported in accordance with the MSI guideline it is recorded as "0"

In vitro Human Studies MSI Compliance

Raw data describing in vitro Homo sapiens studies compliance with the Microbial and in vitro Metabolomics Standards Initiative (MSI) reporting standards. If metadata is reported in accordance with the MSI guideline it is recorded as "1", if it is not reported in accordance with the MSI guideline it is recorded as "0"

Mouse Study Classifcation

Classification of publicly available Mus musculus studies as either "Pre-clinical", "Cell line" or "Other"

Chemical structures of the 8 molecules identified as outliers following linear regression.

<p>Chemical structures of the 8 molecules identified as outliers following linear regression.</p

Observed and predicted ¹J_CH couplings for 1- and 2-napthaldehyde in the conformers shown in Figure 3.

<p>Observed and predicted ¹J_CH couplings for 1- and 2-napthaldehyde in the conformers shown in <a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0111576#pone-0111576-g003" target="_blank">Figure 3</a>.</p

Plots of the difference between observed and predicted versus observed ¹J_CH for different hybridization states.

<p>A: uncorrected <i>sp³</i> pairs. B: <i>sp³</i> pairs corrected by linear regression. C: uncorrected <i>sp²</i> pairs. D: sp² pairs corrected by linear regression. E: uncorrected <i>sp³</i> pairs. F: <i>sp³</i> pairs corrected by linear regression. Couplings identified as outliers are not shown.</p

The Potential Utility of Predicted One Bond Carbon-Proton Coupling Constants in the Structure Elucidation of Small Organic Molecules by NMR Spectroscopy

<div><p>NMR spectroscopy is the most popular technique used for structure elucidation of small organic molecules in solution, but incorrect structures are regularly reported. One-bond proton-carbon J-couplings provide additional information about chemical structure because they are determined by different features of molecular structure than are proton and carbon chemical shifts. However, these couplings are not routinely used to validate proposed structures because few software tools exist to predict them. This study assesses the accuracy of Density Functional Theory for predicting them using 396 published experimental observations from a diverse range of small organic molecules. With the B3LYP functional and the TZVP basis set, Density Functional Theory calculations using the open-source software package NWChem can predict one-bond CH J-couplings with good accuracy for most classes of small organic molecule. The root-mean-square deviation after correction is 1.5 Hz for most <i>sp³</i> CH pairs and 1.9 Hz for <i>sp²</i> pairs; larger errors are observed for <i>sp³</i> pairs with multiple electronegative substituents and for <i>sp</i> pairs. These results suggest that prediction of one-bond CH J-couplings by Density Functional Theory is sufficiently accurate for structure validation. This will be of particular use in strained ring systems and heterocycles which have characteristic couplings and which pose challenges for structure elucidation.</p></div