Biology Reference
In-Depth Information
TABLE 1
Web-Based Small Molecule NMR Databases
Databases
NMR Data
*
URL
1
H,
13
C, HSQC
Human Metabolome Database (HMDB)
1
H,
13
C
Biological Magnetic Resonance Data Bank
(BMRDB)
1
H, JRES
Birmingham Metabolite Library (BML)
1
H,
13
C, TOCSY,
HSQC, HMBC
Madison Metabolomic Consortium Database
(MMCD)
1
H,
13
C,
15
N,
31
P
Metabolomics Database of Linkoping (MDL)
1
H,
13
C,
15
N,
31
P
NMRShiftDB
1
H,
13
C
Spectral Database for Organic Compounds
(SDBS)
13
C and
15
N
tagged metabolites
Purdue Isotope Enhanced NMR (PIE-NMR)
Metabolite Database
* Some databases contain additional information not listed under the
NMR Data
heading.
“
”
reader is referred to two excellent topics by
Lambert and Mazzola and Crews et al.
180,181
In recent years, free web-based and commer-
cial databases containing searchable NMR chem-
ical shifts of metabolite standards and natural
products have made small molecule NMR iden-
ti
for the statistical total correlation spectroscopy
(STOCSY) method to help identify peaks
belonging to the same metabolite or within the
same metabolic pathway, as these may be
changing in concert.
187,188
cation much easier and faster.
Table 1
lists
small molecule NMR web-based databases free
to the public or to registered users. Several online
public spectral tools use these databases for
semiautomatic and automatic metabolite identi-
FUTURE DIRECTIONS AND
CONCLUSION
flow from biomarker discovery of
biological specimens using high-resolution
liquid-state spectroscopy, con
The work
fication in 1D and 2D spectral data: (1) Metabo-
Miner,
182
(2) MetaboHunter,
183
and (3) the
Collaborative Computing Project for NMR
(CCPN) Metabolomics Project.
184
Metabolite
identi
rmed ex vivo in
whole cell and intact tissue using HR-MAS and
then validated using in vivo MRS demonstrates
the uniqueness and strength of NMR spectros-
copy for translation of basic research to clinical
applications. The work by Andronesi and
colleagues demonstrated how magnetic reso-
nance imaging technology already routine in
the clinic can be used for noninvasive in vivo
molecular biomarker detection.
139
“
cation is performed by matching
1
H
and/or
13
C chemical shifts of unknown metabo-
lites
s
COLMAR Web Server Suite can be used in
a semi-automated fashion to identify 1D traces
of individual components in 2D TOCSY and
HSQC-TOCSY spectra of a complex mixture
which are then searched against the BMRDB,
HMDB, and MMCD databases.
185,186
High-
resolution NMR spectra can also serve as input
to those of
standards. Brüschweiler
'
NMR spectroscopy is a low-sensitivity tech-
nique
is a familiar refrain among literature
reviews and editorials
”
comparing available
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