Table 1 Available data fields, their type and whether they are sortable or filterable.

string

identification number

yes/yes

string

identifier

yes/yes

double

molecular weight

yes/yes

string

chemical formula

no/yes

string

IUPAC-name

no/yes

string

SMILES-code [21]

no/yes

string

InChI-code [16]

no/yes

2D array¹⁾

e.g. KEGG compound number [13]

no/yes

array of strings

synonyms

no/yes

string

identification number

yes/yes

string

identifier

yes/yes

double

monoisotopic mass [22]

yes/yes

double

Retention time

yes/yes

double

Kováts retention index [10]

yes/yes

double

Positive drift of retention index

yes/yes

double

Negative drift of retention index

yes/yes

2D array¹⁾

reference list of alkanes

no/no

array of doubles

list of reference ions for quantification

no/yes

string

commentaries

no/yes

molecule²⁾

chemical structure of the component

no/no

molecule²⁾

chemical structure of the derivative

no/no

--

graphical representation

no/no

2D array¹⁾

tabular representation

no/no

string

author of the measurement

no/yes

date

date of measurement

yes/yes

string

device used

no/yes

string

explanation to the method

no/yes

string

used chromatographic column

no/yes

string

further experimental conditions

no/yes

array of strings

associated reactions

no/yes

2D array¹⁾

associated enzymes

no/yes

2D array¹⁾

associated genes

no/yes