OpenChrom / OpenTyper

MALDI-TOF MS interface for OpenChrom/ChemClipse
https://lablicate.com/applications/maldi
Eclipse Public License 1.0
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MSP file format support #2

Closed Mailaender closed 4 years ago

Mailaender commented 7 years ago

The MALDI Biotyper system stores Main Spectra Projection (MSP) files which are used as reference with proprietary automatic biomarker matching algorithms. According to the Bruker database creation protocol multiple measurements (8 technical replicates) of a single defined strain (1 biological replicate) is needed to capture the whole biological variability of an organism. MSPs are then added to hierarchical projects/libraries to cover a whole taxonomic species.

MSPs are the sum of at least 21 spectra (8 spots, measured 3x) which undergo manual quality control to detect mass shifts that stem from erroneous sample preparation and are calibrated against 1 BTS (bacterial test standard) spot. The MSP creation itself is unsupervised and automated. It employs de-noising and patented mass corrections to the peak data.

Due to the proprietary nature of the file format and the unknown specifications which are very much built around the original Biotyper algorithm, write support can probably never achieve true compatibility. Read support is probably possible, but may just reveal a very reduced peak list with some metadata (correction factors, matching hints, strain information) that is used by database developers and partly exposed to the Bruker Biotyper Compass UI to end users.

Mailaender commented 4 years ago

https://www.bruker.com/service/education-training/training-courses/microbiology-diagnostics-training-courses/maldi-biotyper-training-movies.html lists a series of training videos on MSP Creation.