science

1D 1H NMR data processing

1D 1H NMR is a common technique applied to metabolomic studies, being well suited to untargeted analysis of complex biofluids. It has been successfully applied to the classification and diagnosis of a number of diseases including [ref]. There are a number of important steps that must be applied prior ... Continue reading


Automatic phase correction of NMR spectra

This notebook demonstrates automatic phase correction algorithms implemented for nmrglue. Two standard algorithms are implemented: ACME algorithm by Chen Li et al. Journal of Magnetic Resonance 158 (2002) 164-168 Naive peak minima minimisation The outputs for the two algorithms are shown below. Automatic phase correction can be used through the addition of an autops Continue reading


NMRLab 1D NMR processing (MATLAB)

This notebook uses a subset of the available processing features in NMRLab (+Metabolab) to process 1D NMR spectra. The output is saved as a CSV file that can be imported into pandas, PLS_Toolbox or any other package for subsequent analysis. To use this workbook you will need an installation of MATLAB Continue reading


MetaboHunter 1D NMR Identification (Python Interface) Demo

MetaboHunter is a web service for automated assignment of 1D raw, bucketed or peak picked NMR spectra. Identification is performed in comparison to two publicly available databases (HMDB, MMCD) of NMR standard measurements. More information about the algorithm is available in the published paper: Tulpan, D., Leger, S., Belliveau, L., Culf, A., Cuperlovic-Culf, M. (2011). MetaboHunter: semi-automatic identification of 1H-NMR metabolite spectra in complex mixtures Continue reading


BioCyc Interface Demo

This notebook is a quick demo of a BioCyc Web API I’ve released for Python. While incomplete the API offers access to most basic attributes for metabolites, proteins, reactions, pathways and organisms in the database. The Python interface comes with an disk-based caching mechanism under ~/.biocyc that greatly reduces the delay (and load) for BioCyc servers. Continue reading


Dot Blot Analysis with ImageJ

Analyzing a dot blot in ImageJ by background subtraction and measuring the integrated density of each dot. This dot blot image is available in the File/Open Samples menu in ImageJ 1.33s or later. Method This method usually requires background correction of the image, which can be done using ... Continue reading


Measuring cell fluorescence using ImageJ

Determining the level of cellular fluorescence from fluorescence microscopy images in ImageJ Open ImageJ. Note: ImageJ may be freely downloaded from [here](http://rsbweb.nih.gov/ij/download.html) Select the cell of interest using any of the drawing/selection tools (i.e. rectangle, circle, polygon or freeform) From the ... Continue reading



Pathomx: Example Analysis

Short demo of an experimental analysis of metabolomic (NMR) data using Pathomx. Metabolomic test dataset produced from THP-1 cells grown under normal and hypoxic conditions. Spectra (2D 1H JRES) have been pre-processed and quantified using the BML-NMR service. The video shows an example analysis from processed data through ... Continue reading


Cytoscape v3.0.2 on Mac OS X

Cytoscape 3.0.2 was released on 1st August, a bugfix release for the 3.x series. However, there is a compatibility issue with the latest Java update from Apple resulting in Cytoscape hanging on startup. I’d followed advice found elsewhere to update to the latest Java version with ... Continue reading