posted on 2019-01-28, 00:00authored byNils Hoffmann, Joel Rein, Timo Sachsenberg, Jürgen Hartler, Kenneth Haug, Gerhard Mayer, Oliver Alka, Saravanan Dayalan, Jake T. M. Pearce, Philippe Rocca-Serra, Da Qi, Martin Eisenacher, Yasset Perez-Riverol, Juan Antonio Vizcaíno, Reza M. Salek, Steffen Neumann, Andrew R. Jones
Mass
spectrometry (MS) is one of the primary techniques used for large-scale
analysis of small molecules in metabolomics studies. To date, there
has been little data format standardization in this field, as different
software packages export results in different formats represented
in XML or plain text, making data sharing, database deposition, and
reanalysis highly challenging. Working within the consortia of the
Metabolomics Standards Initiative, Proteomics Standards Initiative,
and the Metabolomics Society, we have created mzTab-M to act as a
common output format from analytical approaches using MS on small
molecules. The format has been developed over several years, with
input from a wide range of stakeholders. mzTab-M is a simple tab-separated
text format, but importantly, the structure is highly standardized
through the design of a detailed specification document, tightly coupled
to validation software, and a mandatory controlled vocabulary of terms
to populate it. The format is able to represent final quantification
values from analyses, as well as the evidence trail in terms of features
measured directly from MS (e.g., LC-MS, GC-MS, DIMS, etc.) and different
types of approaches used to identify molecules. mzTab-M allows for
ambiguity in the identification of molecules to be communicated clearly
to readers of the files (both people and software). There are several
implementations of the format available, and we anticipate widespread
adoption in the field.