Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Automatic differential analysis of NMR experiments in complex samples   Liquid state NMR is a powerful tool for the analysis of complex mixtures of
unknown molecules. This capacity has been used in many analytical approaches:
metabolomics, identification of active compounds in natural extracts,
characterization of species, and such studies require the acquisition of many
diverse NMR measurements on series of samples.
  While acquisition can easily be performed automatically, the number of NMR
experiments involved in these studies increases very rapidly and this data
avalanche requires to resort to automatic processing and analysis.
  We present here a program that allows the autonomous, unsupervised processing
of a large corpus of 1D, 2D and DOSY experiments from a series of samples
acquired in different conditions. The program provides all the signal
processing steps, as well as peak-picking and bucketing of 1D and 2D spectra,
the program and its components are fully available. In an experiment mimicking
the search of an active species in natural extract, we use it for the automatic
detection of small amounts of artemisin added to a series of plant extracts,
and for the generation of the spectral fingerprint of this molecules.
  This program called Plasmodesma is a novel tool which should be useful to
decipher complex mixtures, particularly in the discovery of biologically active
natural products from plants extracts, but can also in drug discovery or
metabolomics studies.

26
The categories of this paper are: bayes-an
0
The categories of this paper are: hep-ph
9
The categories of this paper are: nlin
21
The categories of this paper are: adap-org
7
The categories of this paper are: hep-th
20
The categories of this paper are: acc-phys
5
The categories of this paper are: gr-qc
17
The categories of this paper are: q-fin
4
The categories of this paper are: cond-mat
8
The categories of this paper are: hep-ex
16
The categories of this paper are: stat
10
The categories of this paper are: q-bio
1
The categories of this paper are: cs
35
The categories of this paper are: mtrl-th
24
The categories of this paper are: dg-ga
11
The categories of this paper are: hep-lat