Chapter 10
Acquisition of Mass Spectrometry Data of Carotenoids:
A Focus on Big Data Management
Antonio Pe ´ rez-Ga ´ lvez, Isabel Viera, and Marı ´a Roca
Abstract
Accurate determination of carotenoid profile in plant tissues and food samples requires the application of
hyphenated analytical resources including HPLC with high-resolution hybrid mass spectrometers. The
high analytical power of modern MS equipment means the generation of Big Data resulting from the
independent and complementary physicochemical properties of the target compounds that requires a
complex processing to unravel the results. The present protocol describes a complete pipeline methodology
for high-throughput analysis of carotenoids based on mass spectrometry (MS). After an exhaustive extraction, the workflow includes the acquisition of HPLC-hr-MS and MS
2 spectra assisted step by step by specific
post-processing software.
Key words Carotenoids, Mass spectrometry, Product ions, Exact mass, Isotopic pattern, HPLC-MS,
qQ-TOF, APCI, Tandem mass spectra, Software
1 Introduction
The carotenoids are a family of natural pigments with a steadily
increasing number of compounds and expanding research interest.
Probably due to the even improved analytical techniques, new
carotenoid structures are continuously characterized in addition
to the exciting identification of derivative products resulting from
their metabolism. Several public databases have compiled part of
the chemical knowledge of carotenoids, relieving the work devoted
to the survey of certain structures. For example, the Carotenoids
Database (http://carotenoiddb.jp/), includes information of
almost 1200 different carotenoids in 700 organisms [1], while
the Prokaryotic Carotenoid Database (http://bioinfo.imtech.res.
in/servers/procardb/) is specific for prokaryote organisms, and
contains more than 1800 entries [2]. To face this high diversity, it
is necessary to apply current accurate metabolomics tools to unravel
the carotenoid profile in a specific tissue. Existing methodologies
Manuel Rodrı ´guez-Concepcio ´ n and Ralf Welsch (eds.), Plant and Food Carotenoids: Methods and Protocols,
Methods in Molecular Biology, vol. 2083, https://doi.org/10.1007/978-1-4939-9952-1_10,
© Springer Science+Business Media, LLC, part of Springer Nature 2020
135
Acquisition of Mass Spectrometry Data of Carotenoids:
A Focus on Big Data Management
Antonio Pe ´ rez-Ga ´ lvez, Isabel Viera, and Marı ´a Roca
Abstract
Accurate determination of carotenoid profile in plant tissues and food samples requires the application of
hyphenated analytical resources including HPLC with high-resolution hybrid mass spectrometers. The
high analytical power of modern MS equipment means the generation of Big Data resulting from the
independent and complementary physicochemical properties of the target compounds that requires a
complex processing to unravel the results. The present protocol describes a complete pipeline methodology
for high-throughput analysis of carotenoids based on mass spectrometry (MS). After an exhaustive extraction, the workflow includes the acquisition of HPLC-hr-MS and MS
2 spectra assisted step by step by specific
post-processing software.
Key words Carotenoids, Mass spectrometry, Product ions, Exact mass, Isotopic pattern, HPLC-MS,
qQ-TOF, APCI, Tandem mass spectra, Software
1 Introduction
The carotenoids are a family of natural pigments with a steadily
increasing number of compounds and expanding research interest.
Probably due to the even improved analytical techniques, new
carotenoid structures are continuously characterized in addition
to the exciting identification of derivative products resulting from
their metabolism. Several public databases have compiled part of
the chemical knowledge of carotenoids, relieving the work devoted
to the survey of certain structures. For example, the Carotenoids
Database (http://carotenoiddb.jp/), includes information of
almost 1200 different carotenoids in 700 organisms [1], while
the Prokaryotic Carotenoid Database (http://bioinfo.imtech.res.
in/servers/procardb/) is specific for prokaryote organisms, and
contains more than 1800 entries [2]. To face this high diversity, it
is necessary to apply current accurate metabolomics tools to unravel
the carotenoid profile in a specific tissue. Existing methodologies
Manuel Rodrı ´guez-Concepcio ´ n and Ralf Welsch (eds.), Plant and Food Carotenoids: Methods and Protocols,
Methods in Molecular Biology, vol. 2083, https://doi.org/10.1007/978-1-4939-9952-1_10,
© Springer Science+Business Media, LLC, part of Springer Nature 2020
135