Chapter |
Topic |
estimated time [days] |
Funded?
|
Done? |
2
|
Modernization |
9
(total)
|
partially |
|
2.1
|
New
development environment, new technology level |
5
(total)
|
partially |
|
2.1.1
|
Development
platform |
1
|
✔ |
✔ |
2.1.2
|
32bit vs. 64bit, Unicode |
0.5
|
✔ |
✔ |
2.1.3
|
Modern
FileOpen/ FileSave dialogs |
0.5
|
✔ |
✔ |
2.1.4
|
Internationalization/
Localization |
3
|
postponed |
|
2.1.5
|
Windows
Certificate |
0.5
|
✔ |
✔ |
2.2
|
New name & icon |
0.2
|
✔ |
✔ |
2.3
|
New
look & feel |
3
|
✔ |
✔ |
2.4 |
More
interactivity |
3.5
|
✔ |
✔ |
2.5 |
Multiple
plot windows |
1
|
✔ |
✔ |
3
|
Expansion
of Functionality |
84
(total)
|
|
|
3.1 |
More
file formats |
8
(total)
|
partially |
|
a)
|
Bruker
OPUS *.0, *.dpt |
2
|
✔ |
✔ |
b)
|
Thermo
Nicolet OMNIC *.spa |
1
|
✔ |
✔ |
c)
|
HITACHI *.uds |
1
|
✔ |
✔ |
d)
|
ASDI TerraSpec *.asd |
0.8
|
✔ |
✔ |
e)
|
Shimadzu
*.irs (and *.spc, some kinds) |
1
|
✔ |
✔ |
f)
|
Varian Cary Eclipse *.spc |
0.8
|
✔ |
need
sample files! |
g)
|
HP 8453 *.sd |
0.8
|
✔ |
✔ |
h)
|
ColVisTec
*.wl/ *.dat |
0.5
|
✔ |
✔ |
j)
|
Horiba
Labspec *.ngs |
1
|
✔ |
✔ |
k)
|
HP/
Agilent Chemstation *.sd |
1
|
✔ |
✔ |
l)
|
Avantes
Avasoft v8, *.asc8, *.irr8 |
2
|
✔ |
✔ |
3.2 |
Individual functions |
8
(total) |
partially |
|
a)
|
Kramers-Krohnig
transformation |
1
|
|
|
b)
|
Kubelka-Munk transformation |
1
|
✔ |
✔ |
c)
|
determination
of DNA/protein content |
1
|
✔ |
|
d)
|
calculation
of labelling efficiency for fluorescent labelled DNA/proteins |
1
|
✔ |
|
e)
|
Peak finding based on polynomial fit |
0.8
|
✔ |
✔ |
f)
|
Individual
peak labels, editing peak labels, saving peak labels with spectra
|
2
|
✔ |
✔ |
g)
|
Stacked
view, with a vertical offset between spectra |
0.6
|
✔ |
✔ |
h)
|
Support
and analyse time series kinetic data |
3
|
|
|
3.3 |
Chemometrics data preprocessing |
2.8
(total)
|
✔ |
✔ |
a)
|
Detrending |
0.5
|
✔ |
✔ |
b)
|
Standard
Normal Variates (SNV) |
0.75
|
✔ |
✔ |
c)
|
Multiplicative
Scatter Correction (MSC) |
0.5
|
✔ |
✔ |
d)
|
Generalize
Least Squares (GLS) |
1
|
✔ |
not
necessary |
3.4 |
Automation, Batch execution of sequence of steps |
4
|
✔ |
✔ |
3.5 |
Spectral File Converter |
1.5
|
✔ |
✔ |
a)
|
watchdog
function |
0.5
|
✔ |
|
3.6 |
Reporting |
8
(total)
|
✔ |
|
a)
|
evaluate
spectrum properties, assess against acceptance criteria |
2
|
|
|
b)
|
create
report templates |
3
|
|
|
c)
|
report
generation for assessment |
3
|
|
|
3.7 |
Spectral
matching, library search |
13.5
(total)
|
✔ |
✔ |
a)
|
indexing
a file collection as database |
1.5
|
✔ |
✔ |
b)
|
recognize
common spectral database formats |
3
|
✔ |
✔ |
c)
|
matching
algorithm for Raman data |
4
|
✔ |
✔ |
d)
|
matching
algorithm for FTIR an NIR data |
5
|
✔ |
✔ |
3.8 |
Converting
spectrum images |
5.1
(total)
|
partially |
|
a)
|
auto-location
or user-assisted location of the spectrum part inside an image |
1.5
|
✔ |
✔ |
b)
|
creating an intensity cross-section for the spectrum image, with vertical
averaging |
0.3
|
✔ |
✔ |
c)
|
automated/
user-assisted correction for curved slit images |
1.5
|
|
|
d)
|
calibration
of the wavelength scale with user-defined spectral lines |
1
|
✔ |
✔ |
e)
|
correction
of the detector sensitivity (already there) |
0.5
|
✔ |
✔ |
f)
|
calculation
of transmittance/ absorbance from sample + reference spectrum (already
there) |
0.3
|
✔ |
✔ |
3.9 |
Spectrometer
hardware control |
14
(total)
|
|
|
a)
|
general
implementation of live data acquisition |
2
|
✔ |
✔ |
b)
|
get,
set, keep spectrometer control parameters |
2
|
✔ |
✔ |
c)
|
define
reusable measurement protocols |
2
|
? |
|
d)
|
control
of webcam-based spectrometers |
3
|
✔ |
✔ |
e)
|
control
of Ocean Optics spectrometers |
5
|
✔ |
✔ |
f)
|
control
of other spectrometer hardware (to be defined) |
various...
|
✔ |
✔ |
3.10 |
Other
platforms (Windows 32bit is standard) |
15
(total)
|
|
|
a)
|
Mac
OS X |
5
|
|
|
b)
|
iOS |
5
|
|
|
c)
|
Android |
5
|
|
|
X.x
|
Additional
functions |
13
(total) |
|
|
a)
|
spreadsheet
mode with equations and Excel interaction |
6
|
|
|
b)
|
time
series and time kinetics processing |
4
|
|
|
c)
|
deconvolution
of overlapping peak (Gaussian, Lorentzian profiles) |
3
|
|
|