Analytical Chemistry,
Год журнала:
2021,
Номер
93(29), С. 10243 - 10250
Опубликована: Июль 16, 2021
In-source
fragmentation
(ISF)
is
a
naturally
occurring
phenomenon
during
electrospray
ionization
(ESI)
in
liquid
chromatography-mass
spectrometry
(LC-MS)
analysis.
ISF
leads
to
false
metabolite
annotation
untargeted
metabolomics,
prompting
misinterpretation
of
the
underlying
biological
mechanisms.
Conventional
metabolomic
data
cleaning
mainly
focuses
on
adducts
and
isotopes,
recognition
features
based
common
neutral
losses
LC
coelution
pattern.
In
this
work,
we
recognized
three
increasingly
important
patterns
features,
including
(1)
coeluting
with
their
precursor
ions,
(2)
being
tandem
MS
(MS2)
spectra
(3)
sharing
similar
MS2
ions.
Based
these
patterns,
developed
an
R
package,
ISFrag,
comprehensively
recognize
all
possible
from
LC-MS
generated
full-scan,
data-dependent
acquisition,
data-independent
acquisition
modes
without
assistance
loss
information
or
spectral
library.
Tested
using
standards,
achieved
100%
correct
level
1
over
80%
for
2
features.
Further
application
ISFrag
metabolomics
allows
us
identify
that
can
potentially
cause
at
omics-scale.
With
help
performed
systematic
investigation
how
are
influenced
by
different
parameters,
capillary
voltage,
end
plate
offset,
ion
energy,
"collision
energy".
Our
results
show
while
increasing
energies
increase
number
real
metabolic
percentage
might
not
necessarily
increase.
Finally,
created
pathway
visualize
relationships
between
multiple
belong
same
ion.
freely
available
GitHub
(https://github.com/HuanLab/ISFrag).
Nature Communications,
Год журнала:
2022,
Номер
13(1)
Опубликована: Ноя. 4, 2022
Abstract
Liquid
chromatography
-
mass
spectrometry
(LC-MS)
based
untargeted
metabolomics
allows
to
measure
both
known
and
unknown
metabolites
in
the
metabolome.
However,
metabolite
annotation
is
a
major
challenge
metabolomics.
Here,
we
develop
an
approach,
namely,
knowledge-guided
multi-layer
network
(KGMN),
enable
global
from
knowns
unknowns
The
KGMN
approach
integrates
three-layer
networks,
including
knowledge-based
metabolic
reaction
network,
MS/MS
similarity
peak
correlation
network.
To
demonstrate
principle,
apply
vitro
enzymatic
system
different
biological
samples,
with
~100–300
putative
annotated
each
data
set.
Among
them,
>80%
are
corroborated
silico
tools.
Finally,
validate
5
that
absent
common
libraries
through
repository
mining
synthesis
of
chemical
standards.
Together,
enables
efficient
annotations,
substantially
advances
discovery
recurrent
for
samples
model
organisms,
towards
deciphering
dark
matter
Marine Drugs,
Год журнала:
2021,
Номер
19(7), С. 365 - 365
Опубликована: Июнь 25, 2021
The
Actinomycetales
order
is
one
of
great
genetic
and
functional
diversity,
including
diversity
in
the
production
secondary
metabolites
which
have
uses
medical,
environmental
rehabilitation,
industrial
applications.
Secondary
produced
by
actinomycete
species
are
an
abundant
source
antibiotics,
antitumor
agents,
anthelmintics,
antifungals.
These
actinomycete-derived
medicines
circulation
as
current
treatments,
but
actinomycetes
also
being
explored
potential
sources
new
compounds
to
combat
multidrug
resistance
pathogenic
bacteria.
Actinomycetes
a
solve
concerns
another
area
recent
investigation,
particularly
their
utility
bioremediation
pesticides,
toxic
metals,
radioactive
wastes,
biofouling.
Other
applications
include
biofuels,
detergents,
food
preservatives/additives.
Exploring
other
unique
properties
will
allow
for
deeper
understanding
this
interesting
taxonomic
group.
Combined
with
engineering,
microbial
experimental
evolution,
enhancement
techniques,
it
reasonable
assume
that
use
marine
continue
increase.
Novel
products
begin
be
developed
diverse
applied
research
purposes,
zymology
enology.
This
paper
outlines
knowledge
usage
research,
focusing
on
isolates
providing
direction
future
research.
Analytical Chemistry,
Год журнала:
2021,
Номер
93(29), С. 10075 - 10083
Опубликована: Июль 16, 2021
Metabolomics
is
a
powerful
and
essential
technology
for
profiling
metabolic
phenotypes
exploring
reprogramming,
which
enables
the
identification
of
biomarkers
provides
mechanistic
insights
into
physiology
disease.
However,
its
applications
are
still
limited
by
technical
challenges
particularly
in
detection
sensitivity
analysis
biological
samples
with
amount,
necessitating
development
highly
sensitive
approaches.
Here,
we
developed
liquid
chromatography
tandem
mass
spectrometry
method
based
on
3-nitrophenylhydrazine
(3-NPH)
derivatization
strategy
that
simultaneously
targets
carbonyl,
carboxyl,
phosphoryl
groups
targeted
metabolomic
(HSDccp-TM)
samples.
By
testing
130
endogenous
metabolites
including
organic
acids,
amino
carbohydrates,
nucleotides,
carnitines,
vitamins,
showed
resulted
significantly
improved
chromatographic
separation
capability.
Metabolic
merely
60
oocytes
5000
hematopoietic
stem
cells
primarily
isolated
from
mice
demonstrated
this
enabled
routine
trace
amounts
biospecimens.
Moreover,
bypassed
tediousness
inferring
MS
fragmentation
patterns
simplified
complexity
monitoring
ion
pairs
metabolites,
greatly
facilitated
flux
(MFA)
glycolysis,
tricarboxylic
acid
(TCA)
cycle,
pentose
phosphate
pathway
(PPP)
cell
cultures.
In
summary,
novel
3-NPH
derivatization-based
high
sensitivity,
good
separation,
broad
coverage
great
potential
promoting
metabolomics
MFA,
especially
Human Reproduction Update,
Год журнала:
2021,
Номер
27(4), С. 651 - 672
Опубликована: Янв. 22, 2021
Despite
significant
advances
in
our
understanding
of
the
pathophysiology
preeclampsia
(PE),
there
are
still
many
unknowns
and
controversies
field.
Women
undergoing
frozen-thawed
embryo
transfer
(FET)
to
a
hormonally
prepared
endometrium
have
been
found
an
unexpected
increased
risk
PE
compared
women
who
receive
embryos
natural
FET
cycle.
The
differences
hypothesized
be
related
absence
or
presence
functioning
corpus
luteum
(CL).
Comprehensive Reviews in Food Science and Food Safety,
Год журнала:
2022,
Номер
21(3), С. 2455 - 2488
Опубликована: Март 29, 2022
Abstract
Food
fraud
is
currently
a
growing
global
concern
with
far‐reaching
consequences.
authenticity
attributes,
including
biological
identity,
geographical
origin,
agricultural
production,
and
processing
technology,
are
susceptible
to
food
fraud.
Metabolic
markers
their
corresponding
authentication
methods
considered
as
promising
choice
for
authentication.
However,
few
metabolic
were
available
develop
robust
analytical
in
routine
control.
Untargeted
metabolomics
by
liquid
chromatography‐mass
spectrometry
(LC‐MS)
increasingly
used
discover
markers.
This
review
summarizes
the
general
workflow,
recent
applications,
advantages,
advances,
limitations,
future
needs
of
untargeted
LC‐MS
identifying
In
conclusion,
shows
great
efficiency
assessment
freshness,
cause
animals’
death,
so
on,
through
three
main
steps,
namely,
data
acquisition,
biomarker
discovery,
validation.
The
application
prospects
selected
require
be
valued,
need
eventually
applicable
at
targeted
analysis
assessing
unknown
samples.
