openmassspec 1.1.0

Open mass spectrometry: one install for the OpenMassSpec vendor reader stack (Thermo, Bruker, Waters, Agilent, SCIEX)

openmassspec

openmassspec is a thin Python metapackage that bundles the OpenMassSpec vendor reader stack:

Vendor	Format	Underlying package
Thermo	.raw file	opentfraw
Bruker	.d/ bundle	opentimstdf
Waters	.raw/ dir	openwraw

Install

Install just what you need:

pip install openmassspec[thermo]
pip install openmassspec[bruker]
pip install openmassspec[waters]

Or install every supported vendor reader:

pip install openmassspec[all]

Usage

import openmassspec

kind = openmassspec.detect("/data/sample.raw")     # "thermo" | "bruker" | "waters" | None
run  = openmassspec.open_run("/data/sample.raw")    # vendor-specific reader object

open_run raises ImportError if the matching vendor extra is not installed and ValueError if the format cannot be detected.

License

Apache-2.0. See LICENSE.