Identification and characterization of chiral vitamin C using ion mobility and theoretical calculation
Analytical and Bioanalytical Chemistry,
Год журнала:
2025,
Номер
unknown
Опубликована: Апрель 7, 2025
Язык: Английский
Open-Source and FAIR Research Software for Proteomics
Journal of Proteome Research,
Год журнала:
2025,
Номер
unknown
Опубликована: Апрель 23, 2025
Scientific
discovery
relies
on
innovative
software
as
much
experimental
methods,
especially
in
proteomics,
where
computational
tools
are
essential
for
mass
spectrometer
setup,
data
analysis,
and
interpretation.
Since
the
introduction
of
SEQUEST,
proteomics
has
grown
into
a
complex
ecosystem
algorithms,
predictive
models,
workflows,
but
field
faces
challenges,
including
increasing
complexity
spectrometry
data,
limited
reproducibility
due
to
proprietary
software,
difficulties
integrating
with
other
omics
disciplines.
Closed-source,
platform-specific
exacerbate
these
issues
by
restricting
innovation,
creating
inefficiencies,
imposing
hidden
costs
community.
Open-source
(OSS),
aligned
FAIR
Principles
(Findable,
Accessible,
Interoperable,
Reusable),
offers
solution
promoting
transparency,
reproducibility,
community-driven
development,
which
fosters
collaboration
continuous
improvement.
In
this
manuscript,
we
explore
role
OSS
its
alignment
principles,
potential
address
challenges
related
licensing,
distribution,
standardization.
Drawing
lessons
from
fields,
present
vision
future
principles
underpin
transparent,
accessible,
Язык: Английский
Coupling Capillary Electrophoresis With a Shifted Inlet Potential High‐Resolution Ion Mobility Spectrometer
Electrophoresis,
Год журнала:
2025,
Номер
unknown
Опубликована: Апрель 28, 2025
ABSTRACT
We
present
the
coupling
of
capillary
electrophoresis
to
a
custom‐built
high‐resolution
ion
mobility
spectrometer
(IMS).
This
system
integrates
shifted
inlet
potential
IMS
configuration
with
customised
nanoflow
ESI
sheath
interface.
It
enables
rapid
analysis
quaternary
ammonium
compounds
(QACs)
and
their
impurities
in
real‐world
samples.
allowed
detection
six
non‐chromophoric
about
3
min.
The
assignment
signals
was
supported
by
matching
experimentally
determined
collision
cross‐section
(CCS)
values
predicted
values.
achieved
limit
single‐digit
picogram
range
resolutions
over
80.
Язык: Английский
Recent advances in microscale separation techniques for glycome analysis
Journal of Separation Science,
Год журнала:
2024,
Номер
47(11)
Опубликована: Июнь 1, 2024
The
glycomic
analysis
holds
significant
appeal
due
to
the
diverse
roles
that
glycans
and
glycoconjugates
play,
acting
as
modulators
mediators
in
cellular
interactions,
cell/organism
structure,
drugs,
energy
sources,
glyconanomaterials,
more.
relies
on
liquid‐phase
separation
technologies
for
molecular
purification,
separation,
identification.
As
a
miniaturized
form
of
technology,
microscale
offer
various
advantages
such
environmental
friendliness,
high
resolution,
sensitivity,
fast
speed,
integration
capabilities.
For
glycan
analysis,
are
continuously
evolving
address
increasing
challenges
their
unique
manners.
This
review
discusses
fundamentals
applications
analysis.
It
covers
operating
at
scales
generally
less
than
100
µm,
including
capillary
electrophoresis,
nanoflow
liquid
chromatography,
microchip
electrophoresis.
We
will
provide
brief
overview
describe
new
strategies
from
2014
2023.
Язык: Английский
Elucidation of Dithiol-yne Comb Polymer Architectures by Tandem Mass Spectrometry and Ion Mobility Techniques
Polymers,
Год журнала:
2024,
Номер
16(12), С. 1665 - 1665
Опубликована: Июнь 12, 2024
Polymers
have
a
wide
range
of
applications
depending
on
their
composition,
size,
and
architecture.
Varying
any
these
three
characteristics
can
greatly
impact
the
resulting
chemical,
physical,
mechanical
properties.
While
many
techniques
are
available
to
determine
polymer
composition
determining
exact
architecture
is
more
challenging.
Herein,
tandem
mass
spectrometry
(MS/MS)
ion
mobility
(IM-MS)
methods
utilized
derive
crucial
architectural
information
about
dithiol-yne
comb
polymers.
Based
unique
fragmentation
products
IM
drift
times,
oligomers
with
distinct
architectures
were
successfully
differentiated
characterized.
Additionally,
experimental
collision
cross-sections
(Ω)
derived
via
IM-MS
compared
theoretically
extracted
Ω
values
from
molecular
dynamics
simulated
structures
deduce
motif
oligomers.
Overall,
this
work
demonstrates
benefits
combining
various
in
order
gain
complete
understanding
complex
mixture.
Язык: Английский
Exploring Ion Mobility Mass Spectrometry Data File Conversions to Leverage Existing Tools and Enable New Workflows
Journal of the American Society for Mass Spectrometry,
Год журнала:
2024,
Номер
35(8), С. 1991 - 2001
Опубликована: Июль 26, 2024
Ion
mobility
(IM)
is
often
combined
with
LC-MS
experiments
to
provide
an
additional
dimension
of
separation
for
complex
sample
analysis.
While
highly
samples
are
better
characterized
by
the
full
dimensionality
LC-IM-MS
uncover
new
information,
downstream
data
analysis
workflows
not
equipped
properly
mine
IM
dimension.
For
many
acquisition
benefits
including
separations
all
that
necessary
information
and
required
Postacquisition
reduction
adaptation
dimensions
IM-MS
into
format
opens
possibility
use
a
plethora
existing
software
tools.
In
this
work,
we
developed
file
conversion
tools
reduce
complexity
Three
transformations
introduced
in
PNNL
PreProcessor
software:
(1)
mapping
axis
LC
data,
(2)
converting
drift
time
vs
m/z
space
CCS/z
space,
(3)
transforming
All
Ions
IM/MS
aligned
fragmentation
standard
DDA
format.
These
conversions
demonstrated
corresponding
lipidomics
proteomics
leverage
highlight
transformations.
Язык: Английский
Evaluation of a Reference-Free Collision Cross Section Calibration Strategy for Proteomics Using SLIM-Based High-Resolution Ion Mobility Spectrometry–Mass Spectrometry
Journal of the American Society for Mass Spectrometry,
Год журнала:
2024,
Номер
35(7), С. 1539 - 1549
Опубликована: Июнь 12, 2024
Ion
mobility
spectrometry
(IMS)
is
a
gas-phase
analytical
technique
that
separates
ions
with
different
sizes
and
shapes
compatible
mass
(MS)
to
provide
an
additional
separation
dimension.
The
rapid
nature
of
the
IMS
combined
high
sensitivity
MS-based
detection
ability
derive
structural
information
on
analytes
in
form
property
collision
cross
section
(CCS)
makes
particularly
well-suited
for
characterizing
complex
samples
-omics
applications.
In
such
applications,
quality
CCS
from
measurements
critical
confident
annotation
detected
components
samples.
However,
most
instrumentation
mainstream
use
requires
calibration
calculate
measured
arrival
times,
notable
exception
being
drift
tube
using
multifield
methods.
strategy
calibrating
values,
selection
appropriate
calibrants,
has
important
implications
accuracy,
reproducibility,
transferability
between
laboratories.
conventional
approach
involves
explicitly
defining
calibrants
ahead
data
acquisition
crucially
relies
upon
availability
reference
values.
this
work,
we
present
novel
reference-free
which
leverages
trends
among
putatively
identified
features
computational
prediction
conduct
calibrations
post-data
without
relying
defined
calibrants.
We
demonstrated
utility
proteomics
application
high-resolution
structures
lossless
ion
manipulations
(SLIM)-based
IMS-MS.
first
validated
accuracy
values
set
synthetic
peptides
then
peptide
sample
cell
lysate.
Язык: Английский
PeakQC: A Software Tool for Omics-Agnostic Automated Quality Control of Mass Spectrometry Data
Journal of the American Society for Mass Spectrometry,
Год журнала:
2024,
Номер
35(11), С. 2680 - 2689
Опубликована: Июль 16, 2024
Mass
spectrometry
is
broadly
employed
to
study
complex
molecular
mechanisms
in
various
biological
and
environmental
fields,
enabling
'omics'
research
such
as
proteomics,
metabolomics,
lipidomics.
As
cohorts
grow
larger
more
with
dozens
hundreds
of
samples,
the
need
for
robust
quality
control
(QC)
measures
through
automated
software
tools
becomes
paramount
ensure
integrity,
high
quality,
validity
scientific
conclusions
from
downstream
analyses
minimize
waste
resources.
Since
existing
QC
are
mostly
dedicated
solutions
supporting
metabolomics
needed.
To
address
this
need,
we
developed
PeakQC,
a
tool
MS
data
that
independent
omics
types
(i.e.,
omics-agnostic).
It
allows
extraction
inspection
peak
metrics
precursor
ions
(e.g.,
errors
mass,
retention
time,
arrival
time)
supports
instrumentations
acquisition
types,
infusion
experiments
or
using
liquid
chromatography
and/or
ion
mobility
front-end
separations
with/without
fragmentation
spectra
data-dependent
analyses.
Diagnostic
plots
also
generated.
Here,
describe
illustrate
PeakQC's
functionalities
different
representative
sets,
demonstrating
its
utility
valuable
enhancing
reliability
mass
Язык: Английский
Met4DX: A Unified and Versatile Data Processing Tool for Multidimensional Untargeted Metabolomics Data
Journal of the American Society for Mass Spectrometry,
Год журнала:
2024,
Номер
unknown
Опубликована: Окт. 14, 2024
Liquid
chromatography–mass
spectrometry
(LC–MS)
is
a
powerful
tool
in
untargeted
metabolomics,
enabling
the
high-sensitivity
and
high-specificity
characterization
of
metabolites.
The
integration
ion
mobility
(IM)
with
LC–MS,
known
as
LC–IM–MS,
enhances
analytical
depth,
facilitating
more
comprehensive
metabolite
profiling.
However,
complexity
data
generated
by
these
technologies
presents
significant
challenges
processing.
Addressing
challenges,
we
developed
Met4DX,
unified
versatile
software
for
processing
both
3D
4D
metabolomics
data.
Met4DX
incorporates
new
MS1-oriented
peak
detection
approach
coupled
our
bottom-up
assembly
algorithm,
highly
sensitive
Additionally,
employs
uniform
quantification
strategy
to
enhance
precision
across
different
samples.
provides
user-friendly
interface
that
simplifies
default
parameter
sets,
consolidating
detection,
alignment,
quantification,
other
procedures
into
single
streamlined
workflow.
Together,
offers
solution
multidimensional
processing,
transforming
raw
from
diverse
MS
instruments
final
feature
table
containing
identification
results.
We
postulate
facilitates
discovery
biological
samples
deciphering
complex
freely
available
on
Internet
(https://met4dx.zhulab.cn/).
Язык: Английский