Analysis of complex mixtures using high-resolution nuclear magnetic resonance spectroscopy and chemometrics

		BioNMR > Educational resources > Journal club
Analysis of complex mixtures using high-resolution nuclear magnetic resonance spectroscopy and chemometrics

Webservers

NMR processing:

MDD

NMR assignment:

Backbone:

Side-chains:

NOEs:

Structure from NMR restraints:

Ab initio:

Fragment-based:

Rosetta-NMR (Robetta)

Template-based:

GeNMR

I-TASSER

Refinement:

Amber

Structure from chemical shifts:

Fragment-based:

Homology-based:

Torsion angles from chemical shifts:

Preditor

TALOS

Promega- Proline

Secondary structure from chemical shifts:

CSI (via RCI server)

TALOS

MICS caps, β-turns

d2D

PECAN

Flexibility from chemical shifts:

RCI

Interactions from chemical shifts:

HADDOCK

Chemical shifts re-referencing:

NMR model quality:

NOEs, other restraints:

Chemical shifts:

RDCs:

Pseudocontact shifts:

Protein geomtery:

SAVES2 or SAVES4

Quality Control Check

NMR spectrum prediction:

FANDAS

MestReS

V-NMR

Flexibility from structure:

Backbone S2

Methyl S2

B-factor

Molecular dynamics:

Gromacs

Amber

Antechamber

Chemical shifts prediction:

From structure:

Shiftx2

Sparta+

Camshift

CH3shift- Methyl

ArShift- Aromatic

ShiftS

Proshift

PPM

CheShift-2- Cα

From sequence:

Shifty

Camcoil

Poulsen_rc_CS

Disordered proteins:

MAXOCC

Format conversion & validation:

CCPN

From NMR-STAR 3.1

Validate NMR-STAR 3.1

NMR sample preparation:

Protein disorder:

DisMeta

Protein solubility:

Isotope labeling:

Solid-state NMR:

Thread Tools

Search this Thread

Rate Thread

Display Modes

05-13-2011, 07:41 AM

nmrlearner

Senior Member

Join Date: Jan 2005

Posts: 23,777

Points: 193,617, Level: 100

Level up: 0%, 0 Points needed

Activity: 50.7%

Last Achievements

Award-Showcase

NMR Credits: 0

NMR Points: 193,617

Downloads: 0

Uploads: 0

Analysis of complex mixtures using high-resolution nuclear magnetic resonance spectroscopy and chemometrics

Analysis of complex mixtures using high-resolution nuclear magnetic resonance spectroscopy and chemometrics

Publication year: 2011
Source: Progress in Nuclear Magnetic Resonance Spectroscopy, In Press, Accepted Manuscript, Available online 12 May 2011

James S., McKenzie , James A., Donarski , Julie C., Wilson , Adrian J., Charlton

*Highlights:*? Analysis of complex mixtures using NMR spectroscopy. ? Use of chemometrics for interpretation of spectra. ? Review of sample handling approaches. ? Discussion of spectral processing methods. ? Discussion of supervised and unsupervised chemometric techniques.

More...

Did you find this post helpful?

Similar Threads
Thread	Thread Starter	Forum	Replies	Last Post
[NMR tweet] Techniques of High Resolution Nuclear Magnetic Resonance Spectroscopy: http://awe.sm/5JI6E Techniques of High Resolution Nuclear Magnetic Resonance Spectroscopy: http://awe.sm/5JI6E Published by Idalianplq (Idalia Jew) on 2011-05-16T05:19:28Z Source: Twitter	nmrlearner	Twitter NMR	0	05-16-2011 05:33 AM
[NMR tweet] Techniques of High Resolution Nuclear Magnetic Resonance Spectroscopy: http://amzn.to/glU0RV Techniques of High Resolution Nuclear Magnetic Resonance Spectroscopy: http://amzn.to/glU0RV Published by Krystatk14 (Krysta Tabisula) on 2011-04-26T02:21:29Z Source: Twitter	nmrlearner	Twitter NMR	0	04-26-2011 02:24 AM
[NMR tweet] Contact the experts in contract Nuclear Magnetic Resonance Spectroscopy (NMR) for analysis of spent culture media http://bit.ly/SPIweb Contact the experts in contract Nuclear Magnetic Resonance Spectroscopy (NMR) for analysis of spent culture media http://bit.ly/SPIweb Published by SpinnovationNL (SpinnovationNL) on 2011-04-19T09:45:46Z Source: Twitter	nmrlearner	Twitter NMR	0	04-19-2011 05:30 AM
[NMR tweet] politics High resolution nuclear magnetic resonance investigation of ... http://dlvr.it/JJrDT politics High resolution nuclear magnetic resonance investigation of ... http://dlvr.it/JJrDT Published by news4trends (news4trends.com) on 2011-03-05T05:54:28Z Source: Twitter	nmrlearner	Twitter NMR	0	03-05-2011 06:17 AM
High resolution NMR spectroscopy of nanocrystalline proteins at ultra-high magnetic field High resolution NMR spectroscopy of nanocrystalline proteins at ultra-high magnetic field Abstract Magic-angle spinning (MAS) solid-state NMR (SSNMR) spectroscopy of uniformly-13C,15N labeled protein samples provides insight into atomic-resolution chemistry and structure. Data collection efficiency has advanced remarkably in the last decade; however, the study of larger proteins is still challenged by relatively low resolution in comparison to solution NMR. In this study, we present a systematic analysis of SSNMR protein spectra acquired at 11.7, 17.6 and 21.1 Tesla (1H frequencies of...	nmrlearner	Journal club	0	01-09-2011 12:46 PM
[NMR tweet] UCL Research: High resolution 1H nuclear magnetic resonance spectroscopic-based metabolomic urine analysis of ex... http://bit.ly/f8UR1h UCL Research: High resolution 1H nuclear magnetic resonance spectroscopic-based metabolomic urine analysis of ex... http://bit.ly/f8UR1h Published by ucl_discovery (UCL Discovery) on 2010-12-16T07:44:35Z Source: Twitter	nmrlearner	Twitter NMR	0	12-16-2010 07:45 AM
[NMR tweet] High Resolution Nuclear Magnetic Resonance (Advance http://bookmooch.com/0070505160 # High Resolution Nuclear Magnetic Resonance (Advance http://bookmooch.com/0070505160 #kacarter #US #grdn #inv #chld #liter #entrtn #nfict Published by bookmooch (BookMooch) on 2010-10-25T19:31:18Z Source: Twitter	nmrlearner	Twitter NMR	0	10-25-2010 07:35 PM

« Previous Thread | Next Thread »

Posting Rules
You may not post new threads You may not post replies You may not post attachments You may not edit your posts BB code is On Smilies are On [IMG] code is On HTML code is On Trackbacks are Off Pingbacks are Off Refbacks are Off