TY - JOUR
T1 - mzTab-M: a data standard for sharing quantitative results in mass spectrometry metabolomics
AU - Hoffmann, Nils
AU - Rein, Joel
AU - Sachsenberg, Timo Tobias
AU - Hartler, Jürgen
AU - Haug, Kenneth
AU - Mayer, Gerhard
AU - Alka, Oliver
AU - Dayalan, Saravanan
AU - Pearce, Jake Thomas Midwinter
AU - Rocca-Serra, Philippe
AU - Qi, Da
AU - Eisenacher, Martin
AU - Perez-Riverol, Yasset
AU - Vizcaíno, Juan Antonio
AU - Salek, Reza M
AU - Neumann, Steffen
AU - Jones, Andrew R
PY - 2019/1/28
Y1 - 2019/1/28
N2 - 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 re-analysis 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 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), as well as 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.
AB - 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 re-analysis 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 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), as well as 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.
KW - file format
KW - standardization
KW - Metabolomics
KW - data standard
KW - Quantification
KW - Lipidomics
UR - http://www.scopus.com/inward/record.url?scp=85062030352&partnerID=8YFLogxK
U2 - 10.1021/acs.analchem.8b04310
DO - 10.1021/acs.analchem.8b04310
M3 - Article
C2 - 30688441
SN - 0003-2700
VL - 91
SP - 3302
EP - 3310
JO - Analytical Chemistry
JF - Analytical Chemistry
IS - 5
ER -